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Mirk-IN-1

CAT: 0607-BA8908-5.1Size: 1 mL (10 mM in DMSO)Dry Ice: NoHazardous: No
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CAT#:0607-BA8908-5.1Size:1 mL (10 mM in DMSO)
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1386979-55-0
Form
A solid
Molecular Formula
C23H17Cl2N5O4
Molecular Weight
498.32
Shipping Conditions
Blue ice
Storage Conditions
-20°C.

Chemical Information

Mirk-IN-1
CAS Number1386979-55-0
PubChem CID57523919
IUPAC NameN-[2-chloro-5-[(3-chlorophenyl)methylcarbamoyl]phenyl]-2-methoxy-7-oxo-8H-pyrido[2,3-d]pyrimidine-6-carboxamide
Molecular FormulaC23H17Cl2N5O4
Molecular Weight498.3
XLogP3.3
Topological Polar Surface Area122
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Heavy Atom Count34
Formal Charge0
Complexity812
SMILES
COC1=NC=C2C=C(C(=O)NC2=N1)C(=O)NC3=C(C=CC(=C3)C(=O)NCC4=CC(=CC=C4)Cl)Cl
InChI
InChI=1S/C23H17Cl2N5O4/c1-34-23-27-11-14-8-16(22(33)29-19(14)30-23)21(32)28-18-9-13(5-6-17(18)25)20(31)26-10-12-3-2-4-15(24)7-12/h2-9,11H,10H2,1H3,(H,26,31)(H,28,32)(H,27,29,30,33)
InChIKey
CQKBSRPVZZLCJE-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Mirk-IN-1
CAS: 1386979-55-0
CID: 57523919
Formula: C23H17Cl2N5O4
MW: 498.3
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight498.3
XLogP33.3
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Exact Mass497.0657594
Monoisotopic Mass497.0657594
Topological Polar Surface Area122 Ų
Heavy Atom Count34
Formal Charge0
Complexity812
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