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PHA-848125 (Milciclib) 200mg

CAT: 0628-A11047-200Size: 200 mgDry Ice: NoHazardous: No
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CAT#:0628-A11047-200Size:200 mg
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CAS Number
802539-81-7

Chemical Information

N,1,4,4-Tetramethyl-8-((4-(4-methylpiperazin-1-yl)phenyl)amino)-4,5-dihydro-1H-pyrazolo(4,3-h)quinazoline-3-carboxamide

Milciclib Maleate is under investigation in clinical trial NCT01301391 (Study of Oral PHA-848125AC in Patients With Malignant Thymoma Previously Treated With Multiple Lines of Chemotherapy).

CAS Number802539-81-7
PubChem CID16718576
IUPAC NameN,1,4,4-tetramethyl-8-[4-(4-methylpiperazin-1-yl)anilino]-5H-pyrazolo[4,5-h]quinazoline-3-carboxamide
Molecular FormulaC25H32N8O
Molecular Weight460.6
XLogP2.8
Topological Polar Surface Area91.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Heavy Atom Count34
Formal Charge0
Complexity718
SMILES
CC1(CC2=CN=C(N=C2C3=C1C(=NN3C)C(=O)NC)NC4=CC=C(C=C4)N5CCN(CC5)C)C
InChI
InChI=1S/C25H32N8O/c1-25(2)14-16-15-27-24(29-20(16)22-19(25)21(23(34)26-3)30-32(22)5)28-17-6-8-18(9-7-17)33-12-10-31(4)11-13-33/h6-9,15H,10-14H2,1-5H3,(H,26,34)(H,27,28,29)
InChIKey
RXZMYLDMFYNEIM-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N,1,4,4-Tetramethyl-8-((4-(4-methylpiperazin-1-yl)phenyl)amino)-4,5-dihydro-1H-pyrazolo(4,3-h)quinazoline-3-carboxamide
CAS: 802539-81-7
CID: 16718576
Formula: C25H32N8O
MW: 460.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight460.6
XLogP32.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Exact Mass460.26990767
Monoisotopic Mass460.26990767
Topological Polar Surface Area91.2 Ų
Heavy Atom Count34
Formal Charge0
Complexity718
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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