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

C31H34ClN7O3 — CID 153292584

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

6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(3-methoxy-2-pyridinyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 153292584) has the molecular formula C31H34ClN7O3 and a molecular weight of 588.11 g/mol. Its IUPAC name is 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(3-methoxy-2-pyridinyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(3-methoxy-2-pyridinyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 153292584
• Molecular Formula: C31H34ClN7O3
• Molecular Weight: 588.11 g/mol
• Exact Mass: 587.24
• IUPAC Name: 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(3-methoxy-2-pyridinyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
• SMILES: C=CC(=O)N1C[C@H](C)N(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4ncccc4OC)c(Cl)cc23)C[C@H]1C
• InChI: InChI=1S/C31H34ClN7O3/c1-8-24(40)37-15-20(6)38(16-19(37)5)29-21-14-22(32)26(27-23(42-7)10-9-12-33-27)35-30(21)39(31(41)36-29)28-18(4)11-13-34-25(28)17(2)3/h8-14,17,19-20H,1,15-16H2,2-7H3/t19-,20+/m1/s1
• InChIKey: JKAQFAFORISLOA-UXHICEINSA-N
• XLogP: 4.94
• TPSA: 106.34 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.11
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	0
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 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(3-methoxy-2-pyridinyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one?

The IUPAC name of 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(3-methoxy-2-pyridinyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one (CID 153292584) is 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(3-methoxy-2-pyridinyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one.

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

The canonical SMILES for 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(3-methoxy-2-pyridinyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1C[C@H](C)N(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4ncccc4OC)c(Cl)cc23)C[C@H]1C.

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

The InChIKey is JKAQFAFORISLOA-UXHICEINSA-N. The full InChI is InChI=1S/C31H34ClN7O3/c1-8-24(40)37-15-20(6)38(16-19(37)5)29-21-14-22(32)26(27-23(42-7)10-9-12-33-27)35-30(21)39(31(41)36-29)28-18(4)11-13-34-25(28)17(2)3/h8-14,17,19-20H,1,15-16H2,2-7H3/t19-,20+/m1/s1.

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

6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(3-methoxy-2-pyridinyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 588.11 g/mol, XLogP of 4.94, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(3-methoxy-2-pyridinyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 153292584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).