3-[6-cyclopropyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]-4-fluorobenzoic acid

C34H35FN6O4 — CID 175307223

About 3-[6-cyclopropyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]-4-fluorobenzoic acid

3-[6-cyclopropyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]-4-fluorobenzoic acid (PubChem CID 175307223) has the molecular formula C34H35FN6O4 and a molecular weight of 610.69 g/mol. Its IUPAC name is 3-[6-cyclopropyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]-4-fluorobenzoic acid.

Molecular Properties

• Compound Name: 3-[6-cyclopropyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]-4-fluorobenzoic acid
• PubChem CID: 175307223
• Molecular Formula: C34H35FN6O4
• Molecular Weight: 610.69 g/mol
• Exact Mass: 610.27
• IUPAC Name: 3-[6-cyclopropyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]-4-fluorobenzoic acid
• SMILES: C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4cc(C(=O)O)ccc4F)c(C4CC4)cc23)[C@@H](C)C1
• InChI: InChI=1S/C34H35FN6O4/c1-6-27(42)39-13-14-40(20(5)17-39)31-25-16-23(21-7-8-21)29(24-15-22(33(43)44)9-10-26(24)35)37-32(25)41(34(45)38-31)30-19(4)11-12-36-28(30)18(2)3/h6,9-12,15-16,18,20-21H,1,7-8,13-14,17H2,2-5H3,(H,43,44)/t20-/m0/s1
• InChIKey: SGANXNGHFWCQRU-FQEVSTJZSA-N
• XLogP: 5.21
• TPSA: 121.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.69
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[6-cyclopropyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]-4-fluorobenzoic acid?

The IUPAC name of 3-[6-cyclopropyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]-4-fluorobenzoic acid (CID 175307223) is 3-[6-cyclopropyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]-4-fluorobenzoic acid.

What is the SMILES notation for 3-[6-cyclopropyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]-4-fluorobenzoic acid?

The canonical SMILES for 3-[6-cyclopropyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]-4-fluorobenzoic acid is C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4cc(C(=O)O)ccc4F)c(C4CC4)cc23)[C@@H](C)C1.

What is the InChIKey of 3-[6-cyclopropyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]-4-fluorobenzoic acid?

The InChIKey is SGANXNGHFWCQRU-FQEVSTJZSA-N. The full InChI is InChI=1S/C34H35FN6O4/c1-6-27(42)39-13-14-40(20(5)17-39)31-25-16-23(21-7-8-21)29(24-15-22(33(43)44)9-10-26(24)35)37-32(25)41(34(45)38-31)30-19(4)11-12-36-28(30)18(2)3/h6,9-12,15-16,18,20-21H,1,7-8,13-14,17H2,2-5H3,(H,43,44)/t20-/m0/s1.

What are the key properties of 3-[6-cyclopropyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]-4-fluorobenzoic acid?

3-[6-cyclopropyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]-4-fluorobenzoic acid has a molecular weight of 610.69 g/mol, XLogP of 5.21, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-cyclopropyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]-4-fluorobenzoic acid is sourced from PubChem (CID 175307223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).