2-[6-[3-chloro-5-[(dimethylamino)methyl]phenyl]-2-(6-methoxy-2-pyridinyl)-4-oxopyrido[2,3-d]pyrimidin-3-yl]-N-propan-2-ylacetamide

C27H29ClN6O3 — CID 46892591

About 2-[6-[3-chloro-5-[(dimethylamino)methyl]phenyl]-2-(6-methoxy-2-pyridinyl)-4-oxopyrido[2,3-d]pyrimidin-3-yl]-N-propan-2-ylacetamide

2-[6-[3-chloro-5-[(dimethylamino)methyl]phenyl]-2-(6-methoxy-2-pyridinyl)-4-oxopyrido[2,3-d]pyrimidin-3-yl]-N-propan-2-ylacetamide (PubChem CID 46892591) has the molecular formula C27H29ClN6O3 and a molecular weight of 521.02 g/mol. Its IUPAC name is 2-[6-[3-chloro-5-[(dimethylamino)methyl]phenyl]-2-(6-methoxy-2-pyridinyl)-4-oxopyrido[2,3-d]pyrimidin-3-yl]-N-propan-2-ylacetamide.

Molecular Properties

• Compound Name: 2-[6-[3-chloro-5-[(dimethylamino)methyl]phenyl]-2-(6-methoxy-2-pyridinyl)-4-oxopyrido[2,3-d]pyrimidin-3-yl]-N-propan-2-ylacetamide
• PubChem CID: 46892591
• Molecular Formula: C27H29ClN6O3
• Molecular Weight: 521.02 g/mol
• Exact Mass: 520.20
• IUPAC Name: 2-[6-[3-chloro-5-[(dimethylamino)methyl]phenyl]-2-(6-methoxy-2-pyridinyl)-4-oxopyrido[2,3-d]pyrimidin-3-yl]-N-propan-2-ylacetamide
• SMILES: COc1cccc(-c2nc3ncc(-c4cc(Cl)cc(CN(C)C)c4)cc3c(=O)n2CC(=O)NC(C)C)n1
• InChI: InChI=1S/C27H29ClN6O3/c1-16(2)30-23(35)15-34-26(22-7-6-8-24(31-22)37-5)32-25-21(27(34)36)12-19(13-29-25)18-9-17(14-33(3)4)10-20(28)11-18/h6-13,16H,14-15H2,1-5H3,(H,30,35)
• InChIKey: RZCKWRROSAXUCH-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 102.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.02
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[6-[3-chloro-5-[(dimethylamino)methyl]phenyl]-2-(6-methoxy-2-pyridinyl)-4-oxopyrido[2,3-d]pyrimidin-3-yl]-N-propan-2-ylacetamide?

The IUPAC name of 2-[6-[3-chloro-5-[(dimethylamino)methyl]phenyl]-2-(6-methoxy-2-pyridinyl)-4-oxopyrido[2,3-d]pyrimidin-3-yl]-N-propan-2-ylacetamide (CID 46892591) is 2-[6-[3-chloro-5-[(dimethylamino)methyl]phenyl]-2-(6-methoxy-2-pyridinyl)-4-oxopyrido[2,3-d]pyrimidin-3-yl]-N-propan-2-ylacetamide.

What is the SMILES notation for 2-[6-[3-chloro-5-[(dimethylamino)methyl]phenyl]-2-(6-methoxy-2-pyridinyl)-4-oxopyrido[2,3-d]pyrimidin-3-yl]-N-propan-2-ylacetamide?

The canonical SMILES for 2-[6-[3-chloro-5-[(dimethylamino)methyl]phenyl]-2-(6-methoxy-2-pyridinyl)-4-oxopyrido[2,3-d]pyrimidin-3-yl]-N-propan-2-ylacetamide is COc1cccc(-c2nc3ncc(-c4cc(Cl)cc(CN(C)C)c4)cc3c(=O)n2CC(=O)NC(C)C)n1.

What is the InChIKey of 2-[6-[3-chloro-5-[(dimethylamino)methyl]phenyl]-2-(6-methoxy-2-pyridinyl)-4-oxopyrido[2,3-d]pyrimidin-3-yl]-N-propan-2-ylacetamide?

The InChIKey is RZCKWRROSAXUCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN6O3/c1-16(2)30-23(35)15-34-26(22-7-6-8-24(31-22)37-5)32-25-21(27(34)36)12-19(13-29-25)18-9-17(14-33(3)4)10-20(28)11-18/h6-13,16H,14-15H2,1-5H3,(H,30,35).

What are the key properties of 2-[6-[3-chloro-5-[(dimethylamino)methyl]phenyl]-2-(6-methoxy-2-pyridinyl)-4-oxopyrido[2,3-d]pyrimidin-3-yl]-N-propan-2-ylacetamide?

2-[6-[3-chloro-5-[(dimethylamino)methyl]phenyl]-2-(6-methoxy-2-pyridinyl)-4-oxopyrido[2,3-d]pyrimidin-3-yl]-N-propan-2-ylacetamide has a molecular weight of 521.02 g/mol, XLogP of 3.77, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[3-chloro-5-[(dimethylamino)methyl]phenyl]-2-(6-methoxy-2-pyridinyl)-4-oxopyrido[2,3-d]pyrimidin-3-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 46892591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).