1-(4-chloro-2-propan-2-yl-3-pyridinyl)-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-6-(2-fluorophenyl)-7-methoxypyrido[2,3-d]pyrimidin-2-one

C31H32ClFN6O3 — CID 153292576

About 1-(4-chloro-2-propan-2-yl-3-pyridinyl)-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-6-(2-fluorophenyl)-7-methoxypyrido[2,3-d]pyrimidin-2-one

1-(4-chloro-2-propan-2-yl-3-pyridinyl)-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-6-(2-fluorophenyl)-7-methoxypyrido[2,3-d]pyrimidin-2-one (PubChem CID 153292576) has the molecular formula C31H32ClFN6O3 and a molecular weight of 591.09 g/mol. Its IUPAC name is 1-(4-chloro-2-propan-2-yl-3-pyridinyl)-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-6-(2-fluorophenyl)-7-methoxypyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 1-(4-chloro-2-propan-2-yl-3-pyridinyl)-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-6-(2-fluorophenyl)-7-methoxypyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 153292576
• Molecular Formula: C31H32ClFN6O3
• Molecular Weight: 591.09 g/mol
• Exact Mass: 590.22
• IUPAC Name: 1-(4-chloro-2-propan-2-yl-3-pyridinyl)-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-6-(2-fluorophenyl)-7-methoxypyrido[2,3-d]pyrimidin-2-one
• SMILES: C=CC(=O)N1CC(C)N(c2nc(=O)n(-c3c(Cl)ccnc3C(C)C)c3nc(OC)c(-c4ccccc4F)cc23)CC1C
• InChI: InChI=1S/C31H32ClFN6O3/c1-7-25(40)37-15-19(5)38(16-18(37)4)28-22-14-21(20-10-8-9-11-24(20)33)30(42-6)35-29(22)39(31(41)36-28)27-23(32)12-13-34-26(27)17(2)3/h7-14,17-19H,1,15-16H2,2-6H3
• InChIKey: DYNUHQRNIYQSIA-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 93.45 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.09
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	0
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 1-(4-chloro-2-propan-2-yl-3-pyridinyl)-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-6-(2-fluorophenyl)-7-methoxypyrido[2,3-d]pyrimidin-2-one?

The IUPAC name of 1-(4-chloro-2-propan-2-yl-3-pyridinyl)-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-6-(2-fluorophenyl)-7-methoxypyrido[2,3-d]pyrimidin-2-one (CID 153292576) is 1-(4-chloro-2-propan-2-yl-3-pyridinyl)-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-6-(2-fluorophenyl)-7-methoxypyrido[2,3-d]pyrimidin-2-one.

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

The canonical SMILES for 1-(4-chloro-2-propan-2-yl-3-pyridinyl)-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-6-(2-fluorophenyl)-7-methoxypyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1CC(C)N(c2nc(=O)n(-c3c(Cl)ccnc3C(C)C)c3nc(OC)c(-c4ccccc4F)cc23)CC1C.

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

The InChIKey is DYNUHQRNIYQSIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClFN6O3/c1-7-25(40)37-15-19(5)38(16-18(37)4)28-22-14-21(20-10-8-9-11-24(20)33)30(42-6)35-29(22)39(31(41)36-28)27-23(32)12-13-34-26(27)17(2)3/h7-14,17-19H,1,15-16H2,2-6H3.

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

1-(4-chloro-2-propan-2-yl-3-pyridinyl)-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-6-(2-fluorophenyl)-7-methoxypyrido[2,3-d]pyrimidin-2-one has a molecular weight of 591.09 g/mol, XLogP of 5.38, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chloro-2-propan-2-yl-3-pyridinyl)-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-6-(2-fluorophenyl)-7-methoxypyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 153292576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).