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

C32H30FN7O4 — CID 175271221

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

3-[6-cyano-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]-4-fluorobenzoic acid (PubChem CID 175271221) has the molecular formula C32H30FN7O4 and a molecular weight of 595.64 g/mol. Its IUPAC name is 3-[6-cyano-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(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-cyano-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]-4-fluorobenzoic acid
• PubChem CID: 175271221
• Molecular Formula: C32H30FN7O4
• Molecular Weight: 595.64 g/mol
• Exact Mass: 595.23
• IUPAC Name: 3-[6-cyano-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(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(C#N)cc23)C(C)C1
• InChI: InChI=1S/C32H30FN7O4/c1-6-25(41)38-11-12-39(19(5)16-38)29-23-14-21(15-34)27(22-13-20(31(42)43)7-8-24(22)33)36-30(23)40(32(44)37-29)28-18(4)9-10-35-26(28)17(2)3/h6-10,13-14,17,19H,1,11-12,16H2,2-5H3,(H,42,43)
• InChIKey: JGDOYPKUSAXBRU-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 145.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.64
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-cyano-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(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-cyano-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]-4-fluorobenzoic acid (CID 175271221) is 3-[6-cyano-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(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-cyano-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(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-cyano-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(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(C#N)cc23)C(C)C1.

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

The InChIKey is JGDOYPKUSAXBRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30FN7O4/c1-6-25(41)38-11-12-39(19(5)16-38)29-23-14-21(15-34)27(22-13-20(31(42)43)7-8-24(22)33)36-30(23)40(32(44)37-29)28-18(4)9-10-35-26(28)17(2)3/h6-10,13-14,17,19H,1,11-12,16H2,2-5H3,(H,42,43).

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

3-[6-cyano-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]-4-fluorobenzoic acid has a molecular weight of 595.64 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-cyano-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]-4-fluorobenzoic acid is sourced from PubChem (CID 175271221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).