4-[[2-(5-chloro-2-fluorophenyl)-7-[2-(dimethylamino)ethylamino]pyrido[2,3-d]pyrimidin-4-yl]amino]-N-(2-hydroxypropyl)pyridine-3-carboxamide

C26H28ClFN8O2 — CID 11855962

About 4-[[2-(5-chloro-2-fluorophenyl)-7-[2-(dimethylamino)ethylamino]pyrido[2,3-d]pyrimidin-4-yl]amino]-N-(2-hydroxypropyl)pyridine-3-carboxamide

4-[[2-(5-chloro-2-fluorophenyl)-7-[2-(dimethylamino)ethylamino]pyrido[2,3-d]pyrimidin-4-yl]amino]-N-(2-hydroxypropyl)pyridine-3-carboxamide (PubChem CID 11855962) has the molecular formula C26H28ClFN8O2 and a molecular weight of 539.02 g/mol. Its IUPAC name is 4-[[2-(5-chloro-2-fluorophenyl)-7-[2-(dimethylamino)ethylamino]pyrido[2,3-d]pyrimidin-4-yl]amino]-N-(2-hydroxypropyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 4-[[2-(5-chloro-2-fluorophenyl)-7-[2-(dimethylamino)ethylamino]pyrido[2,3-d]pyrimidin-4-yl]amino]-N-(2-hydroxypropyl)pyridine-3-carboxamide
• PubChem CID: 11855962
• Molecular Formula: C26H28ClFN8O2
• Molecular Weight: 539.02 g/mol
• Exact Mass: 538.20
• IUPAC Name: 4-[[2-(5-chloro-2-fluorophenyl)-7-[2-(dimethylamino)ethylamino]pyrido[2,3-d]pyrimidin-4-yl]amino]-N-(2-hydroxypropyl)pyridine-3-carboxamide
• SMILES: CC(O)CNC(=O)c1cnccc1Nc1nc(-c2cc(Cl)ccc2F)nc2nc(NCCN(C)C)ccc12
• InChI: InChI=1S/C26H28ClFN8O2/c1-15(37)13-31-26(38)19-14-29-9-8-21(19)32-23-17-5-7-22(30-10-11-36(2)3)33-24(17)35-25(34-23)18-12-16(27)4-6-20(18)28/h4-9,12,14-15,37H,10-11,13H2,1-3H3,(H,31,38)(H2,29,30,32,33,34,35)
• InChIKey: OZHXLAJVUYBQLA-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 128.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.02
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(5-chloro-2-fluorophenyl)-7-[2-(dimethylamino)ethylamino]pyrido[2,3-d]pyrimidin-4-yl]amino]-N-(2-hydroxypropyl)pyridine-3-carboxamide?

The IUPAC name of 4-[[2-(5-chloro-2-fluorophenyl)-7-[2-(dimethylamino)ethylamino]pyrido[2,3-d]pyrimidin-4-yl]amino]-N-(2-hydroxypropyl)pyridine-3-carboxamide (CID 11855962) is 4-[[2-(5-chloro-2-fluorophenyl)-7-[2-(dimethylamino)ethylamino]pyrido[2,3-d]pyrimidin-4-yl]amino]-N-(2-hydroxypropyl)pyridine-3-carboxamide.

What is the SMILES notation for 4-[[2-(5-chloro-2-fluorophenyl)-7-[2-(dimethylamino)ethylamino]pyrido[2,3-d]pyrimidin-4-yl]amino]-N-(2-hydroxypropyl)pyridine-3-carboxamide?

The canonical SMILES for 4-[[2-(5-chloro-2-fluorophenyl)-7-[2-(dimethylamino)ethylamino]pyrido[2,3-d]pyrimidin-4-yl]amino]-N-(2-hydroxypropyl)pyridine-3-carboxamide is CC(O)CNC(=O)c1cnccc1Nc1nc(-c2cc(Cl)ccc2F)nc2nc(NCCN(C)C)ccc12.

What is the InChIKey of 4-[[2-(5-chloro-2-fluorophenyl)-7-[2-(dimethylamino)ethylamino]pyrido[2,3-d]pyrimidin-4-yl]amino]-N-(2-hydroxypropyl)pyridine-3-carboxamide?

The InChIKey is OZHXLAJVUYBQLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClFN8O2/c1-15(37)13-31-26(38)19-14-29-9-8-21(19)32-23-17-5-7-22(30-10-11-36(2)3)33-24(17)35-25(34-23)18-12-16(27)4-6-20(18)28/h4-9,12,14-15,37H,10-11,13H2,1-3H3,(H,31,38)(H2,29,30,32,33,34,35).

What are the key properties of 4-[[2-(5-chloro-2-fluorophenyl)-7-[2-(dimethylamino)ethylamino]pyrido[2,3-d]pyrimidin-4-yl]amino]-N-(2-hydroxypropyl)pyridine-3-carboxamide?

4-[[2-(5-chloro-2-fluorophenyl)-7-[2-(dimethylamino)ethylamino]pyrido[2,3-d]pyrimidin-4-yl]amino]-N-(2-hydroxypropyl)pyridine-3-carboxamide has a molecular weight of 539.02 g/mol, XLogP of 3.71, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-(5-chloro-2-fluorophenyl)-7-[2-(dimethylamino)ethylamino]pyrido[2,3-d]pyrimidin-4-yl]amino]-N-(2-hydroxypropyl)pyridine-3-carboxamide is sourced from PubChem (CID 11855962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).