1-[1-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]azetidin-3-yl]piperidine-4-carboxylic acid

C29H35N7O4 — CID 118699885

About 1-[1-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]azetidin-3-yl]piperidine-4-carboxylic acid

1-[1-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]azetidin-3-yl]piperidine-4-carboxylic acid (PubChem CID 118699885) has the molecular formula C29H35N7O4 and a molecular weight of 545.64 g/mol. Its IUPAC name is 1-[1-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]azetidin-3-yl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[1-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]azetidin-3-yl]piperidine-4-carboxylic acid
• PubChem CID: 118699885
• Molecular Formula: C29H35N7O4
• Molecular Weight: 545.64 g/mol
• Exact Mass: 545.28
• IUPAC Name: 1-[1-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]azetidin-3-yl]piperidine-4-carboxylic acid
• SMILES: CC(=O)c1c(C)c2cnc(Nc3ccc(N4CC(N5CCC(C(=O)O)CC5)C4)cn3)nc2n(C2CCCC2)c1=O
• InChI: InChI=1S/C29H35N7O4/c1-17-23-14-31-29(33-26(23)36(20-5-3-4-6-20)27(38)25(17)18(2)37)32-24-8-7-21(13-30-24)35-15-22(16-35)34-11-9-19(10-12-34)28(39)40/h7-8,13-14,19-20,22H,3-6,9-12,15-16H2,1-2H3,(H,39,40)(H,30,31,32,33)
• InChIKey: ZIPYOQQKWLBDNN-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 133.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.64
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[1-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]azetidin-3-yl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[1-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]azetidin-3-yl]piperidine-4-carboxylic acid (CID 118699885) is 1-[1-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]azetidin-3-yl]piperidine-4-carboxylic acid.

What is the SMILES notation for 1-[1-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]azetidin-3-yl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[1-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]azetidin-3-yl]piperidine-4-carboxylic acid is CC(=O)c1c(C)c2cnc(Nc3ccc(N4CC(N5CCC(C(=O)O)CC5)C4)cn3)nc2n(C2CCCC2)c1=O.

What is the InChIKey of 1-[1-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]azetidin-3-yl]piperidine-4-carboxylic acid?

The InChIKey is ZIPYOQQKWLBDNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N7O4/c1-17-23-14-31-29(33-26(23)36(20-5-3-4-6-20)27(38)25(17)18(2)37)32-24-8-7-21(13-30-24)35-15-22(16-35)34-11-9-19(10-12-34)28(39)40/h7-8,13-14,19-20,22H,3-6,9-12,15-16H2,1-2H3,(H,39,40)(H,30,31,32,33).

What are the key properties of 1-[1-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]azetidin-3-yl]piperidine-4-carboxylic acid?

1-[1-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]azetidin-3-yl]piperidine-4-carboxylic acid has a molecular weight of 545.64 g/mol, XLogP of 3.54, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]azetidin-3-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 118699885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).