1-[4-[6-[(6-acetyl-5-methyl-7-oxo-8-pentan-3-ylpyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]pentane-1,4-dione

C29H37N7O4 — CID 177189037

About 1-[4-[6-[(6-acetyl-5-methyl-7-oxo-8-pentan-3-ylpyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]pentane-1,4-dione

1-[4-[6-[(6-acetyl-5-methyl-7-oxo-8-pentan-3-ylpyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]pentane-1,4-dione (PubChem CID 177189037) has the molecular formula C29H37N7O4 and a molecular weight of 547.66 g/mol. Its IUPAC name is 1-[4-[6-[(6-acetyl-5-methyl-7-oxo-8-pentan-3-ylpyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]pentane-1,4-dione.

Molecular Properties

• Compound Name: 1-[4-[6-[(6-acetyl-5-methyl-7-oxo-8-pentan-3-ylpyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]pentane-1,4-dione
• PubChem CID: 177189037
• Molecular Formula: C29H37N7O4
• Molecular Weight: 547.66 g/mol
• Exact Mass: 547.29
• IUPAC Name: 1-[4-[6-[(6-acetyl-5-methyl-7-oxo-8-pentan-3-ylpyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]pentane-1,4-dione
• SMILES: CCC(CC)n1c(=O)c(C(C)=O)c(C)c2cnc(Nc3ccc(N4CCN(C(=O)CCC(C)=O)CC4)cn3)nc21
• InChI: InChI=1S/C29H37N7O4/c1-6-21(7-2)36-27-23(19(4)26(20(5)38)28(36)40)17-31-29(33-27)32-24-10-9-22(16-30-24)34-12-14-35(15-13-34)25(39)11-8-18(3)37/h9-10,16-17,21H,6-8,11-15H2,1-5H3,(H,30,31,32,33)
• InChIKey: LJUMWJKJNJBDSG-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 130.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.66
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-[(6-acetyl-5-methyl-7-oxo-8-pentan-3-ylpyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]pentane-1,4-dione?

The IUPAC name of 1-[4-[6-[(6-acetyl-5-methyl-7-oxo-8-pentan-3-ylpyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]pentane-1,4-dione (CID 177189037) is 1-[4-[6-[(6-acetyl-5-methyl-7-oxo-8-pentan-3-ylpyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]pentane-1,4-dione.

What is the SMILES notation for 1-[4-[6-[(6-acetyl-5-methyl-7-oxo-8-pentan-3-ylpyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]pentane-1,4-dione?

The canonical SMILES for 1-[4-[6-[(6-acetyl-5-methyl-7-oxo-8-pentan-3-ylpyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]pentane-1,4-dione is CCC(CC)n1c(=O)c(C(C)=O)c(C)c2cnc(Nc3ccc(N4CCN(C(=O)CCC(C)=O)CC4)cn3)nc21.

What is the InChIKey of 1-[4-[6-[(6-acetyl-5-methyl-7-oxo-8-pentan-3-ylpyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]pentane-1,4-dione?

The InChIKey is LJUMWJKJNJBDSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N7O4/c1-6-21(7-2)36-27-23(19(4)26(20(5)38)28(36)40)17-31-29(33-27)32-24-10-9-22(16-30-24)34-12-14-35(15-13-34)25(39)11-8-18(3)37/h9-10,16-17,21H,6-8,11-15H2,1-5H3,(H,30,31,32,33).

What are the key properties of 1-[4-[6-[(6-acetyl-5-methyl-7-oxo-8-pentan-3-ylpyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]pentane-1,4-dione?

1-[4-[6-[(6-acetyl-5-methyl-7-oxo-8-pentan-3-ylpyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]pentane-1,4-dione has a molecular weight of 547.66 g/mol, XLogP of 3.82, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-[(6-acetyl-5-methyl-7-oxo-8-pentan-3-ylpyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]pentane-1,4-dione is sourced from PubChem (CID 177189037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).