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

C28H30Cl2F3N7O — CID 167081813

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

7-(2-amino-3,5-dichloro-4,6-difluorophenyl)-4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6-fluoro-1-[(2R)-4-methyl-2-propan-2-yl-1,2-dihydropyridin-3-yl]pyrido[2,3-d]pyrimidin-2-one (PubChem CID 167081813) has the molecular formula C28H30Cl2F3N7O and a molecular weight of 608.50 g/mol. Its IUPAC name is 7-(2-amino-3,5-dichloro-4,6-difluorophenyl)-4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6-fluoro-1-[(2R)-4-methyl-2-propan-2-yl-1,2-dihydropyridin-3-yl]pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 7-(2-amino-3,5-dichloro-4,6-difluorophenyl)-4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6-fluoro-1-[(2R)-4-methyl-2-propan-2-yl-1,2-dihydropyridin-3-yl]pyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 167081813
• Molecular Formula: C28H30Cl2F3N7O
• Molecular Weight: 608.50 g/mol
• Exact Mass: 607.18
• IUPAC Name: 7-(2-amino-3,5-dichloro-4,6-difluorophenyl)-4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6-fluoro-1-[(2R)-4-methyl-2-propan-2-yl-1,2-dihydropyridin-3-yl]pyrido[2,3-d]pyrimidin-2-one
• SMILES: CC1=C(n2c(=O)nc(N3C[C@@H](C)N[C@@H](C)C3)c3cc(F)c(-c4c(N)c(Cl)c(F)c(Cl)c4F)nc32)[C@@H](C(C)C)NC=C1
• InChI: InChI=1S/C28H30Cl2F3N7O/c1-11(2)23-25(12(3)6-7-35-23)40-27-15(26(38-28(40)41)39-9-13(4)36-14(5)10-39)8-16(31)24(37-27)17-20(32)18(29)21(33)19(30)22(17)34/h6-8,11,13-14,23,35-36H,9-10,34H2,1-5H3/t13-,14+,23-/m1/s1
• InChIKey: IKYZFILTLZTCPS-XMQCVEROSA-N
• XLogP: 5.32
• TPSA: 101.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.50
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	3
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'}

Frequently Asked Questions

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

The IUPAC name of 7-(2-amino-3,5-dichloro-4,6-difluorophenyl)-4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6-fluoro-1-[(2R)-4-methyl-2-propan-2-yl-1,2-dihydropyridin-3-yl]pyrido[2,3-d]pyrimidin-2-one (CID 167081813) is 7-(2-amino-3,5-dichloro-4,6-difluorophenyl)-4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6-fluoro-1-[(2R)-4-methyl-2-propan-2-yl-1,2-dihydropyridin-3-yl]pyrido[2,3-d]pyrimidin-2-one.

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

The canonical SMILES for 7-(2-amino-3,5-dichloro-4,6-difluorophenyl)-4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6-fluoro-1-[(2R)-4-methyl-2-propan-2-yl-1,2-dihydropyridin-3-yl]pyrido[2,3-d]pyrimidin-2-one is CC1=C(n2c(=O)nc(N3C[C@@H](C)N[C@@H](C)C3)c3cc(F)c(-c4c(N)c(Cl)c(F)c(Cl)c4F)nc32)[C@@H](C(C)C)NC=C1.

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

The InChIKey is IKYZFILTLZTCPS-XMQCVEROSA-N. The full InChI is InChI=1S/C28H30Cl2F3N7O/c1-11(2)23-25(12(3)6-7-35-23)40-27-15(26(38-28(40)41)39-9-13(4)36-14(5)10-39)8-16(31)24(37-27)17-20(32)18(29)21(33)19(30)22(17)34/h6-8,11,13-14,23,35-36H,9-10,34H2,1-5H3/t13-,14+,23-/m1/s1.

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

7-(2-amino-3,5-dichloro-4,6-difluorophenyl)-4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6-fluoro-1-[(2R)-4-methyl-2-propan-2-yl-1,2-dihydropyridin-3-yl]pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 608.50 g/mol, XLogP of 5.32, 4 rotatable bonds, 3 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-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6-fluoro-1-[(2R)-4-methyl-2-propan-2-yl-1,2-dihydropyridin-3-yl]pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 167081813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).