2-[3-chloro-4-[4-[3-(2H-tetrazol-5-yl)propyl]piperidin-1-yl]anilino]-8-cyclopentyl-6-fluoro-5-methylpyrido[2,3-d]pyrimidin-7-one

C28H33ClFN9O — CID 10188031

About 2-[3-chloro-4-[4-[3-(2H-tetrazol-5-yl)propyl]piperidin-1-yl]anilino]-8-cyclopentyl-6-fluoro-5-methylpyrido[2,3-d]pyrimidin-7-one

2-[3-chloro-4-[4-[3-(2H-tetrazol-5-yl)propyl]piperidin-1-yl]anilino]-8-cyclopentyl-6-fluoro-5-methylpyrido[2,3-d]pyrimidin-7-one (PubChem CID 10188031) has the molecular formula C28H33ClFN9O and a molecular weight of 566.09 g/mol. Its IUPAC name is 2-[3-chloro-4-[4-[3-(2H-tetrazol-5-yl)propyl]piperidin-1-yl]anilino]-8-cyclopentyl-6-fluoro-5-methylpyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 2-[3-chloro-4-[4-[3-(2H-tetrazol-5-yl)propyl]piperidin-1-yl]anilino]-8-cyclopentyl-6-fluoro-5-methylpyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 10188031
• Molecular Formula: C28H33ClFN9O
• Molecular Weight: 566.09 g/mol
• Exact Mass: 565.25
• IUPAC Name: 2-[3-chloro-4-[4-[3-(2H-tetrazol-5-yl)propyl]piperidin-1-yl]anilino]-8-cyclopentyl-6-fluoro-5-methylpyrido[2,3-d]pyrimidin-7-one
• SMILES: Cc1c(F)c(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCC(CCCc5nn[nH]n5)CC4)c(Cl)c3)ncc12
• InChI: InChI=1S/C28H33ClFN9O/c1-17-21-16-31-28(33-26(21)39(27(40)25(17)30)20-6-2-3-7-20)32-19-9-10-23(22(29)15-19)38-13-11-18(12-14-38)5-4-8-24-34-36-37-35-24/h9-10,15-16,18,20H,2-8,11-14H2,1H3,(H,31,32,33)(H,34,35,36,37)
• InChIKey: UFXQCMUAZWFCNN-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 117.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.09
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-[4-[3-(2H-tetrazol-5-yl)propyl]piperidin-1-yl]anilino]-8-cyclopentyl-6-fluoro-5-methylpyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 2-[3-chloro-4-[4-[3-(2H-tetrazol-5-yl)propyl]piperidin-1-yl]anilino]-8-cyclopentyl-6-fluoro-5-methylpyrido[2,3-d]pyrimidin-7-one (CID 10188031) is 2-[3-chloro-4-[4-[3-(2H-tetrazol-5-yl)propyl]piperidin-1-yl]anilino]-8-cyclopentyl-6-fluoro-5-methylpyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 2-[3-chloro-4-[4-[3-(2H-tetrazol-5-yl)propyl]piperidin-1-yl]anilino]-8-cyclopentyl-6-fluoro-5-methylpyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 2-[3-chloro-4-[4-[3-(2H-tetrazol-5-yl)propyl]piperidin-1-yl]anilino]-8-cyclopentyl-6-fluoro-5-methylpyrido[2,3-d]pyrimidin-7-one is Cc1c(F)c(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCC(CCCc5nn[nH]n5)CC4)c(Cl)c3)ncc12.

What is the InChIKey of 2-[3-chloro-4-[4-[3-(2H-tetrazol-5-yl)propyl]piperidin-1-yl]anilino]-8-cyclopentyl-6-fluoro-5-methylpyrido[2,3-d]pyrimidin-7-one?

The InChIKey is UFXQCMUAZWFCNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClFN9O/c1-17-21-16-31-28(33-26(21)39(27(40)25(17)30)20-6-2-3-7-20)32-19-9-10-23(22(29)15-19)38-13-11-18(12-14-38)5-4-8-24-34-36-37-35-24/h9-10,15-16,18,20H,2-8,11-14H2,1H3,(H,31,32,33)(H,34,35,36,37).

What are the key properties of 2-[3-chloro-4-[4-[3-(2H-tetrazol-5-yl)propyl]piperidin-1-yl]anilino]-8-cyclopentyl-6-fluoro-5-methylpyrido[2,3-d]pyrimidin-7-one?

2-[3-chloro-4-[4-[3-(2H-tetrazol-5-yl)propyl]piperidin-1-yl]anilino]-8-cyclopentyl-6-fluoro-5-methylpyrido[2,3-d]pyrimidin-7-one has a molecular weight of 566.09 g/mol, XLogP of 5.50, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-chloro-4-[4-[3-(2H-tetrazol-5-yl)propyl]piperidin-1-yl]anilino]-8-cyclopentyl-6-fluoro-5-methylpyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 10188031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).