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KRCA-0008 100mg

CAT: 0628-A15511-100Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0628-A15511-100Size:100 mg
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CAS Number
1472795-20-2

Chemical Information

1,1'-((((5-Chloropyrimidine-2,4-diyl)bis(azanediyl))bis(3-methoxy-4,1-phenylene))bis(piperazine-4,1-diyl))bis(ethan-1-one)
CAS Number1472795-20-2
PubChem CID72547474
IUPAC Name1-[4-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone
Molecular FormulaC30H37ClN8O4
Molecular Weight609.1
XLogP3.3
Topological Polar Surface Area115
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count8
Heavy Atom Count43
Formal Charge0
Complexity919
SMILES
CC(=O)N1CCN(CC1)C2=CC(=C(C=C2)NC3=NC(=NC=C3Cl)NC4=C(C=C(C=C4)N5CCN(CC5)C(=O)C)OC)OC
InChI
InChI=1S/C30H37ClN8O4/c1-20(40)36-9-13-38(14-10-36)22-5-7-25(27(17-22)42-3)33-29-24(31)19-32-30(35-29)34-26-8-6-23(18-28(26)43-4)39-15-11-37(12-16-39)21(2)41/h5-8,17-19H,9-16H2,1-4H3,(H2,32,33,34,35)
InChIKey
TXDIRJCYNAWBOS-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1,1'-((((5-Chloropyrimidine-2,4-diyl)bis(azanediyl))bis(3-methoxy-4,1-phenylene))bis(piperazine-4,1-diyl))bis(ethan-1-one)
CAS: 1472795-20-2
CID: 72547474
Formula: C30H37ClN8O4
MW: 609.1
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight609.1
XLogP33.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count8
Exact Mass608.2626294
Monoisotopic Mass608.2626294
Topological Polar Surface Area115 Ų
Heavy Atom Count43
Formal Charge0
Complexity919
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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