2-[4-[6-[(8-cyclopentyl-6-formyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]acetic acid

C25H29N7O4 — CID 178071399

About 2-[4-[6-[(8-cyclopentyl-6-formyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]acetic acid

2-[4-[6-[(8-cyclopentyl-6-formyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]acetic acid (PubChem CID 178071399) has the molecular formula C25H29N7O4 and a molecular weight of 491.55 g/mol. Its IUPAC name is 2-[4-[6-[(8-cyclopentyl-6-formyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[6-[(8-cyclopentyl-6-formyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]acetic acid
• PubChem CID: 178071399
• Molecular Formula: C25H29N7O4
• Molecular Weight: 491.55 g/mol
• Exact Mass: 491.23
• IUPAC Name: 2-[4-[6-[(8-cyclopentyl-6-formyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]acetic acid
• SMILES: Cc1c(C=O)c(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCN(CC(=O)O)CC4)cn3)ncc12
• InChI: InChI=1S/C25H29N7O4/c1-16-19-13-27-25(29-23(19)32(17-4-2-3-5-17)24(36)20(16)15-33)28-21-7-6-18(12-26-21)31-10-8-30(9-11-31)14-22(34)35/h6-7,12-13,15,17H,2-5,8-11,14H2,1H3,(H,34,35)(H,26,27,28,29)
• InChIKey: YQEHOBZZUNKYCP-UHFFFAOYSA-N
• XLogP: 2.37
• TPSA: 133.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.55
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[4-[6-[(8-cyclopentyl-6-formyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]acetic acid (CID 178071399) is 2-[4-[6-[(8-cyclopentyl-6-formyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]acetic acid.

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

The canonical SMILES for 2-[4-[6-[(8-cyclopentyl-6-formyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]acetic acid is Cc1c(C=O)c(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCN(CC(=O)O)CC4)cn3)ncc12.

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

The InChIKey is YQEHOBZZUNKYCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O4/c1-16-19-13-27-25(29-23(19)32(17-4-2-3-5-17)24(36)20(16)15-33)28-21-7-6-18(12-26-21)31-10-8-30(9-11-31)14-22(34)35/h6-7,12-13,15,17H,2-5,8-11,14H2,1H3,(H,34,35)(H,26,27,28,29).

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

2-[4-[6-[(8-cyclopentyl-6-formyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]acetic acid has a molecular weight of 491.55 g/mol, XLogP of 2.37, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[6-[(8-cyclopentyl-6-formyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 178071399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).