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

C31H35ClFN7O2 — CID 138462449

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

7-(2-amino-6-fluorophenyl)-6-chloro-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[(2S,3S)-4-methyl-2-propan-2-yl-2,3-dihydropyridin-3-yl]pyrido[2,3-d]pyrimidin-2-one (PubChem CID 138462449) has the molecular formula C31H35ClFN7O2 and a molecular weight of 592.12 g/mol. Its IUPAC name is 7-(2-amino-6-fluorophenyl)-6-chloro-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[(2S,3S)-4-methyl-2-propan-2-yl-2,3-dihydropyridin-3-yl]pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 7-(2-amino-6-fluorophenyl)-6-chloro-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[(2S,3S)-4-methyl-2-propan-2-yl-2,3-dihydropyridin-3-yl]pyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 138462449
• Molecular Formula: C31H35ClFN7O2
• Molecular Weight: 592.12 g/mol
• Exact Mass: 591.25
• IUPAC Name: 7-(2-amino-6-fluorophenyl)-6-chloro-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[(2S,3S)-4-methyl-2-propan-2-yl-2,3-dihydropyridin-3-yl]pyrido[2,3-d]pyrimidin-2-one
• SMILES: C=CC(=O)N1[C@H](C)CN(c2nc(=O)n([C@H]3C(C)=CC=N[C@H]3C(C)C)c3nc(-c4c(N)cccc4F)c(Cl)cc23)C[C@@H]1C
• InChI: InChI=1S/C31H35ClFN7O2/c1-7-24(41)39-18(5)14-38(15-19(39)6)29-20-13-21(32)27(25-22(33)9-8-10-23(25)34)36-30(20)40(31(42)37-29)28-17(4)11-12-35-26(28)16(2)3/h7-13,16,18-19,26,28H,1,14-15,34H2,2-6H3/t18-,19+,26-,28-/m0/s1
• InChIKey: INNXAHTUFMGGRQ-SVSIVRFYSA-N
• XLogP: 5.04
• TPSA: 109.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.12
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-(2-amino-6-fluorophenyl)-6-chloro-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[(2S,3S)-4-methyl-2-propan-2-yl-2,3-dihydropyridin-3-yl]pyrido[2,3-d]pyrimidin-2-one?

The IUPAC name of 7-(2-amino-6-fluorophenyl)-6-chloro-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[(2S,3S)-4-methyl-2-propan-2-yl-2,3-dihydropyridin-3-yl]pyrido[2,3-d]pyrimidin-2-one (CID 138462449) is 7-(2-amino-6-fluorophenyl)-6-chloro-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[(2S,3S)-4-methyl-2-propan-2-yl-2,3-dihydropyridin-3-yl]pyrido[2,3-d]pyrimidin-2-one.

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

The canonical SMILES for 7-(2-amino-6-fluorophenyl)-6-chloro-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[(2S,3S)-4-methyl-2-propan-2-yl-2,3-dihydropyridin-3-yl]pyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1[C@H](C)CN(c2nc(=O)n([C@H]3C(C)=CC=N[C@H]3C(C)C)c3nc(-c4c(N)cccc4F)c(Cl)cc23)C[C@@H]1C.

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

The InChIKey is INNXAHTUFMGGRQ-SVSIVRFYSA-N. The full InChI is InChI=1S/C31H35ClFN7O2/c1-7-24(41)39-18(5)14-38(15-19(39)6)29-20-13-21(32)27(25-22(33)9-8-10-23(25)34)36-30(20)40(31(42)37-29)28-17(4)11-12-35-26(28)16(2)3/h7-13,16,18-19,26,28H,1,14-15,34H2,2-6H3/t18-,19+,26-,28-/m0/s1.

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

7-(2-amino-6-fluorophenyl)-6-chloro-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[(2S,3S)-4-methyl-2-propan-2-yl-2,3-dihydropyridin-3-yl]pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 592.12 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(2-amino-6-fluorophenyl)-6-chloro-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[(2S,3S)-4-methyl-2-propan-2-yl-2,3-dihydropyridin-3-yl]pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 138462449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).