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

C29H26Cl2F3N7O2 — CID 159098898

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

7-(3-amino-2,6-dichloro-4,5-difluorophenyl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 159098898) has the molecular formula C29H26Cl2F3N7O2 and a molecular weight of 632.47 g/mol. Its IUPAC name is 7-(3-amino-2,6-dichloro-4,5-difluorophenyl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 7-(3-amino-2,6-dichloro-4,5-difluorophenyl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 159098898
• Molecular Formula: C29H26Cl2F3N7O2
• Molecular Weight: 632.47 g/mol
• Exact Mass: 631.15
• IUPAC Name: 7-(3-amino-2,6-dichloro-4,5-difluorophenyl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one
• SMILES: C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(Cl)c(N)c(F)c(F)c4Cl)c(F)cc23)CC1
• InChI: InChI=1S/C29H26Cl2F3N7O2/c1-5-17(42)39-8-10-40(11-9-39)27-15-12-16(32)25(18-19(30)21(33)22(34)23(35)20(18)31)37-28(15)41(29(43)38-27)26-14(4)6-7-36-24(26)13(2)3/h5-7,12-13H,1,8-11,35H2,2-4H3
• InChIKey: JRVMCNSTKLSNSW-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 110.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.47
LogP ≤ 5	5.42
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-(3-amino-2,6-dichloro-4,5-difluorophenyl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one?

The IUPAC name of 7-(3-amino-2,6-dichloro-4,5-difluorophenyl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one (CID 159098898) is 7-(3-amino-2,6-dichloro-4,5-difluorophenyl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one.

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

The canonical SMILES for 7-(3-amino-2,6-dichloro-4,5-difluorophenyl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(Cl)c(N)c(F)c(F)c4Cl)c(F)cc23)CC1.

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

The InChIKey is JRVMCNSTKLSNSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26Cl2F3N7O2/c1-5-17(42)39-8-10-40(11-9-39)27-15-12-16(32)25(18-19(30)21(33)22(34)23(35)20(18)31)37-28(15)41(29(43)38-27)26-14(4)6-7-36-24(26)13(2)3/h5-7,12-13H,1,8-11,35H2,2-4H3.

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

7-(3-amino-2,6-dichloro-4,5-difluorophenyl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 632.47 g/mol, XLogP of 5.42, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(3-amino-2,6-dichloro-4,5-difluorophenyl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 159098898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).