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

C32H36F2N6O2 — CID 163564115

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

7-(2-amino-6-fluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-1-(2-methyl-6-propan-2-ylcyclohexa-2,4-dien-1-yl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 163564115) has the molecular formula C32H36F2N6O2 and a molecular weight of 574.68 g/mol. Its IUPAC name is 7-(2-amino-6-fluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-1-(2-methyl-6-propan-2-ylcyclohexa-2,4-dien-1-yl)pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 7-(2-amino-6-fluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-1-(2-methyl-6-propan-2-ylcyclohexa-2,4-dien-1-yl)pyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 163564115
• Molecular Formula: C32H36F2N6O2
• Molecular Weight: 574.68 g/mol
• Exact Mass: 574.29
• IUPAC Name: 7-(2-amino-6-fluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-1-(2-methyl-6-propan-2-ylcyclohexa-2,4-dien-1-yl)pyrido[2,3-d]pyrimidin-2-one
• SMILES: C=CC(=O)N1C[C@H](C)N(c2nc(=O)n(C3C(C)=CC=CC3C(C)C)c3nc(-c4c(N)cccc4F)c(F)cc23)C[C@H]1C
• InChI: InChI=1S/C32H36F2N6O2/c1-7-26(41)38-15-20(6)39(16-19(38)5)30-22-14-24(34)28(27-23(33)12-9-13-25(27)35)36-31(22)40(32(42)37-30)29-18(4)10-8-11-21(29)17(2)3/h7-14,17,19-21,29H,1,15-16,35H2,2-6H3/t19-,20+,21?,29?/m1/s1
• InChIKey: FTSVQSYACAJSGW-HDNKMDRFSA-N
• XLogP: 5.26
• TPSA: 97.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.68
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-1-(2-methyl-6-propan-2-ylcyclohexa-2,4-dien-1-yl)pyrido[2,3-d]pyrimidin-2-one?

The IUPAC name of 7-(2-amino-6-fluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-1-(2-methyl-6-propan-2-ylcyclohexa-2,4-dien-1-yl)pyrido[2,3-d]pyrimidin-2-one (CID 163564115) is 7-(2-amino-6-fluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-1-(2-methyl-6-propan-2-ylcyclohexa-2,4-dien-1-yl)pyrido[2,3-d]pyrimidin-2-one.

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

The canonical SMILES for 7-(2-amino-6-fluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-1-(2-methyl-6-propan-2-ylcyclohexa-2,4-dien-1-yl)pyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1C[C@H](C)N(c2nc(=O)n(C3C(C)=CC=CC3C(C)C)c3nc(-c4c(N)cccc4F)c(F)cc23)C[C@H]1C.

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

The InChIKey is FTSVQSYACAJSGW-HDNKMDRFSA-N. The full InChI is InChI=1S/C32H36F2N6O2/c1-7-26(41)38-15-20(6)39(16-19(38)5)30-22-14-24(34)28(27-23(33)12-9-13-25(27)35)36-31(22)40(32(42)37-30)29-18(4)10-8-11-21(29)17(2)3/h7-14,17,19-21,29H,1,15-16,35H2,2-6H3/t19-,20+,21?,29?/m1/s1.

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

7-(2-amino-6-fluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-1-(2-methyl-6-propan-2-ylcyclohexa-2,4-dien-1-yl)pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 574.68 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(2-amino-6-fluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-1-(2-methyl-6-propan-2-ylcyclohexa-2,4-dien-1-yl)pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 163564115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).