2-chloro-N-[4-chloro-3-[2-[2-(dimethylamino)ethylamino]-7-oxo-8H-pyrido[2,3-d]pyrimidin-6-yl]phenyl]-6-(diethylamino)pyridine-4-carboxamide

C27H30Cl2N8O2 — CID 143881163

About 2-chloro-N-[4-chloro-3-[2-[2-(dimethylamino)ethylamino]-7-oxo-8H-pyrido[2,3-d]pyrimidin-6-yl]phenyl]-6-(diethylamino)pyridine-4-carboxamide

2-chloro-N-[4-chloro-3-[2-[2-(dimethylamino)ethylamino]-7-oxo-8H-pyrido[2,3-d]pyrimidin-6-yl]phenyl]-6-(diethylamino)pyridine-4-carboxamide (PubChem CID 143881163) has the molecular formula C27H30Cl2N8O2 and a molecular weight of 569.50 g/mol. Its IUPAC name is 2-chloro-N-[4-chloro-3-[2-[2-(dimethylamino)ethylamino]-7-oxo-8H-pyrido[2,3-d]pyrimidin-6-yl]phenyl]-6-(diethylamino)pyridine-4-carboxamide.

Molecular Properties

• Compound Name: 2-chloro-N-[4-chloro-3-[2-[2-(dimethylamino)ethylamino]-7-oxo-8H-pyrido[2,3-d]pyrimidin-6-yl]phenyl]-6-(diethylamino)pyridine-4-carboxamide
• PubChem CID: 143881163
• Molecular Formula: C27H30Cl2N8O2
• Molecular Weight: 569.50 g/mol
• Exact Mass: 568.19
• IUPAC Name: 2-chloro-N-[4-chloro-3-[2-[2-(dimethylamino)ethylamino]-7-oxo-8H-pyrido[2,3-d]pyrimidin-6-yl]phenyl]-6-(diethylamino)pyridine-4-carboxamide
• SMILES: CCN(CC)c1cc(C(=O)Nc2ccc(Cl)c(-c3cc4cnc(NCCN(C)C)nc4[nH]c3=O)c2)cc(Cl)n1
• InChI: InChI=1S/C27H30Cl2N8O2/c1-5-37(6-2)23-13-16(12-22(29)33-23)25(38)32-18-7-8-21(28)19(14-18)20-11-17-15-31-27(30-9-10-36(3)4)35-24(17)34-26(20)39/h7-8,11-15H,5-6,9-10H2,1-4H3,(H,32,38)(H2,30,31,34,35,39)
• InChIKey: XIOICSONTHQFIO-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 119.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.50
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-chloro-3-[2-[2-(dimethylamino)ethylamino]-7-oxo-8H-pyrido[2,3-d]pyrimidin-6-yl]phenyl]-6-(diethylamino)pyridine-4-carboxamide?

The IUPAC name of 2-chloro-N-[4-chloro-3-[2-[2-(dimethylamino)ethylamino]-7-oxo-8H-pyrido[2,3-d]pyrimidin-6-yl]phenyl]-6-(diethylamino)pyridine-4-carboxamide (CID 143881163) is 2-chloro-N-[4-chloro-3-[2-[2-(dimethylamino)ethylamino]-7-oxo-8H-pyrido[2,3-d]pyrimidin-6-yl]phenyl]-6-(diethylamino)pyridine-4-carboxamide.

What is the SMILES notation for 2-chloro-N-[4-chloro-3-[2-[2-(dimethylamino)ethylamino]-7-oxo-8H-pyrido[2,3-d]pyrimidin-6-yl]phenyl]-6-(diethylamino)pyridine-4-carboxamide?

The canonical SMILES for 2-chloro-N-[4-chloro-3-[2-[2-(dimethylamino)ethylamino]-7-oxo-8H-pyrido[2,3-d]pyrimidin-6-yl]phenyl]-6-(diethylamino)pyridine-4-carboxamide is CCN(CC)c1cc(C(=O)Nc2ccc(Cl)c(-c3cc4cnc(NCCN(C)C)nc4[nH]c3=O)c2)cc(Cl)n1.

What is the InChIKey of 2-chloro-N-[4-chloro-3-[2-[2-(dimethylamino)ethylamino]-7-oxo-8H-pyrido[2,3-d]pyrimidin-6-yl]phenyl]-6-(diethylamino)pyridine-4-carboxamide?

The InChIKey is XIOICSONTHQFIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30Cl2N8O2/c1-5-37(6-2)23-13-16(12-22(29)33-23)25(38)32-18-7-8-21(28)19(14-18)20-11-17-15-31-27(30-9-10-36(3)4)35-24(17)34-26(20)39/h7-8,11-15H,5-6,9-10H2,1-4H3,(H,32,38)(H2,30,31,34,35,39).

What are the key properties of 2-chloro-N-[4-chloro-3-[2-[2-(dimethylamino)ethylamino]-7-oxo-8H-pyrido[2,3-d]pyrimidin-6-yl]phenyl]-6-(diethylamino)pyridine-4-carboxamide?

2-chloro-N-[4-chloro-3-[2-[2-(dimethylamino)ethylamino]-7-oxo-8H-pyrido[2,3-d]pyrimidin-6-yl]phenyl]-6-(diethylamino)pyridine-4-carboxamide has a molecular weight of 569.50 g/mol, XLogP of 4.76, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[4-chloro-3-[2-[2-(dimethylamino)ethylamino]-7-oxo-8H-pyrido[2,3-d]pyrimidin-6-yl]phenyl]-6-(diethylamino)pyridine-4-carboxamide is sourced from PubChem (CID 143881163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).