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

C31H30Cl2F3N7O2 — CID 158150742

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

7-(2-amino-3,5-dichloro-4,6-difluorophenyl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 158150742) has the molecular formula C31H30Cl2F3N7O2 and a molecular weight of 660.53 g/mol. Its IUPAC name is 7-(2-amino-3,5-dichloro-4,6-difluorophenyl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 7-(2-amino-3,5-dichloro-4,6-difluorophenyl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 158150742
• Molecular Formula: C31H30Cl2F3N7O2
• Molecular Weight: 660.53 g/mol
• Exact Mass: 659.18
• IUPAC Name: 7-(2-amino-3,5-dichloro-4,6-difluorophenyl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
• SMILES: C=CC(=O)N1[C@H](C)CN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(N)c(Cl)c(F)c(Cl)c4F)c(F)cc23)C[C@@H]1C
• InChI: InChI=1S/C31H30Cl2F3N7O2/c1-7-19(44)42-15(5)11-41(12-16(42)6)29-17-10-18(34)27(20-23(35)21(32)24(36)22(33)25(20)37)39-30(17)43(31(45)40-29)28-14(4)8-9-38-26(28)13(2)3/h7-10,13,15-16H,1,11-12,37H2,2-6H3/t15-,16+
• InChIKey: OUXUGICBSRZVCI-IYBDPMFKSA-N
• XLogP: 6.19
• TPSA: 110.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.53
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 7-(2-amino-3,5-dichloro-4,6-difluorophenyl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one (CID 158150742) is 7-(2-amino-3,5-dichloro-4,6-difluorophenyl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one.

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

The canonical SMILES for 7-(2-amino-3,5-dichloro-4,6-difluorophenyl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1[C@H](C)CN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(N)c(Cl)c(F)c(Cl)c4F)c(F)cc23)C[C@@H]1C.

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

The InChIKey is OUXUGICBSRZVCI-IYBDPMFKSA-N. The full InChI is InChI=1S/C31H30Cl2F3N7O2/c1-7-19(44)42-15(5)11-41(12-16(42)6)29-17-10-18(34)27(20-23(35)21(32)24(36)22(33)25(20)37)39-30(17)43(31(45)40-29)28-14(4)8-9-38-26(28)13(2)3/h7-10,13,15-16H,1,11-12,37H2,2-6H3/t15-,16+.

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

7-(2-amino-3,5-dichloro-4,6-difluorophenyl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 660.53 g/mol, XLogP of 6.19, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(2-amino-3,5-dichloro-4,6-difluorophenyl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 158150742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).