6-chloro-1-(2,4-dimethyl-2-propan-2-yl-1H-pyridin-3-yl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one

C32H36ClFN6O3 — CID 146561206

About 6-chloro-1-(2,4-dimethyl-2-propan-2-yl-1H-pyridin-3-yl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one

6-chloro-1-(2,4-dimethyl-2-propan-2-yl-1H-pyridin-3-yl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 146561206) has the molecular formula C32H36ClFN6O3 and a molecular weight of 607.13 g/mol. Its IUPAC name is 6-chloro-1-(2,4-dimethyl-2-propan-2-yl-1H-pyridin-3-yl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 6-chloro-1-(2,4-dimethyl-2-propan-2-yl-1H-pyridin-3-yl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 146561206
• Molecular Formula: C32H36ClFN6O3
• Molecular Weight: 607.13 g/mol
• Exact Mass: 606.25
• IUPAC Name: 6-chloro-1-(2,4-dimethyl-2-propan-2-yl-1H-pyridin-3-yl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one
• SMILES: C=CC(=O)N1C[C@H](C)N(c2nc(=O)n(C3=C(C)C=CNC3(C)C(C)C)c3nc(-c4c(O)cccc4F)c(Cl)cc23)C[C@H]1C
• InChI: InChI=1S/C32H36ClFN6O3/c1-8-25(42)38-15-20(6)39(16-19(38)5)29-21-14-22(33)27(26-23(34)10-9-11-24(26)41)36-30(21)40(31(43)37-29)28-18(4)12-13-35-32(28,7)17(2)3/h8-14,17,19-20,35,41H,1,15-16H2,2-7H3/t19-,20+,32?/m1/s1
• InChIKey: YRWUMGAAMVRBND-WTSOJDPFSA-N
• XLogP: 5.33
• TPSA: 103.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.13
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
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 6-chloro-1-(2,4-dimethyl-2-propan-2-yl-1H-pyridin-3-yl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one?

The IUPAC name of 6-chloro-1-(2,4-dimethyl-2-propan-2-yl-1H-pyridin-3-yl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one (CID 146561206) is 6-chloro-1-(2,4-dimethyl-2-propan-2-yl-1H-pyridin-3-yl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one.

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

The canonical SMILES for 6-chloro-1-(2,4-dimethyl-2-propan-2-yl-1H-pyridin-3-yl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1C[C@H](C)N(c2nc(=O)n(C3=C(C)C=CNC3(C)C(C)C)c3nc(-c4c(O)cccc4F)c(Cl)cc23)C[C@H]1C.

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

The InChIKey is YRWUMGAAMVRBND-WTSOJDPFSA-N. The full InChI is InChI=1S/C32H36ClFN6O3/c1-8-25(42)38-15-20(6)39(16-19(38)5)29-21-14-22(33)27(26-23(34)10-9-11-24(26)41)36-30(21)40(31(43)37-29)28-18(4)12-13-35-32(28,7)17(2)3/h8-14,17,19-20,35,41H,1,15-16H2,2-7H3/t19-,20+,32?/m1/s1.

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

6-chloro-1-(2,4-dimethyl-2-propan-2-yl-1H-pyridin-3-yl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 607.13 g/mol, XLogP of 5.33, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-1-(2,4-dimethyl-2-propan-2-yl-1H-pyridin-3-yl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 146561206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).