2-[6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]benzoic acid

C32H33ClN6O4 — CID 153292938

About 2-[6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]benzoic acid

2-[6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]benzoic acid (PubChem CID 153292938) has the molecular formula C32H33ClN6O4 and a molecular weight of 601.11 g/mol. Its IUPAC name is 2-[6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]benzoic acid.

Molecular Properties

• Compound Name: 2-[6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]benzoic acid
• PubChem CID: 153292938
• Molecular Formula: C32H33ClN6O4
• Molecular Weight: 601.11 g/mol
• Exact Mass: 600.23
• IUPAC Name: 2-[6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]benzoic acid
• SMILES: C=CC(=O)N1C[C@H](C)N(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4ccccc4C(=O)O)c(Cl)cc23)C[C@H]1C
• InChI: InChI=1S/C32H33ClN6O4/c1-7-25(40)37-15-20(6)38(16-19(37)5)29-23-14-24(33)27(21-10-8-9-11-22(21)31(41)42)35-30(23)39(32(43)36-29)28-18(4)12-13-34-26(28)17(2)3/h7-14,17,19-20H,1,15-16H2,2-6H3,(H,41,42)/t19-,20+/m1/s1
• InChIKey: JRTAVXWNGGKYCP-UXHICEINSA-N
• XLogP: 5.24
• TPSA: 121.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.11
LogP ≤ 5	5.24
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 2-[6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]benzoic acid?

The IUPAC name of 2-[6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]benzoic acid (CID 153292938) is 2-[6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]benzoic acid.

What is the SMILES notation for 2-[6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]benzoic acid?

The canonical SMILES for 2-[6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]benzoic acid is C=CC(=O)N1C[C@H](C)N(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4ccccc4C(=O)O)c(Cl)cc23)C[C@H]1C.

What is the InChIKey of 2-[6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]benzoic acid?

The InChIKey is JRTAVXWNGGKYCP-UXHICEINSA-N. The full InChI is InChI=1S/C32H33ClN6O4/c1-7-25(40)37-15-20(6)38(16-19(37)5)29-23-14-24(33)27(21-10-8-9-11-22(21)31(41)42)35-30(23)39(32(43)36-29)28-18(4)12-13-34-26(28)17(2)3/h7-14,17,19-20H,1,15-16H2,2-6H3,(H,41,42)/t19-,20+/m1/s1.

What are the key properties of 2-[6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]benzoic acid?

2-[6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]benzoic acid has a molecular weight of 601.11 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]benzoic acid is sourced from PubChem (CID 153292938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).