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

C26H26Cl2F3N7O — CID 167081760

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

7-(2-amino-3,5-dichloro-4,6-difluorophenyl)-6-fluoro-1-(4-methyl-2-propan-2-yl-1,2-dihydropyridin-3-yl)-4-piperazin-1-ylpyrido[2,3-d]pyrimidin-2-one (PubChem CID 167081760) has the molecular formula C26H26Cl2F3N7O and a molecular weight of 580.44 g/mol. Its IUPAC name is 7-(2-amino-3,5-dichloro-4,6-difluorophenyl)-6-fluoro-1-(4-methyl-2-propan-2-yl-1,2-dihydropyridin-3-yl)-4-piperazin-1-ylpyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 7-(2-amino-3,5-dichloro-4,6-difluorophenyl)-6-fluoro-1-(4-methyl-2-propan-2-yl-1,2-dihydropyridin-3-yl)-4-piperazin-1-ylpyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 167081760
• Molecular Formula: C26H26Cl2F3N7O
• Molecular Weight: 580.44 g/mol
• Exact Mass: 579.15
• IUPAC Name: 7-(2-amino-3,5-dichloro-4,6-difluorophenyl)-6-fluoro-1-(4-methyl-2-propan-2-yl-1,2-dihydropyridin-3-yl)-4-piperazin-1-ylpyrido[2,3-d]pyrimidin-2-one
• SMILES: CC1=C(n2c(=O)nc(N3CCNCC3)c3cc(F)c(-c4c(N)c(Cl)c(F)c(Cl)c4F)nc32)C(C(C)C)NC=C1
• InChI: InChI=1S/C26H26Cl2F3N7O/c1-11(2)21-23(12(3)4-5-34-21)38-25-13(24(36-26(38)39)37-8-6-33-7-9-37)10-14(29)22(35-25)15-18(30)16(27)19(31)17(28)20(15)32/h4-5,10-11,21,33-34H,6-9,32H2,1-3H3
• InChIKey: MTPJUXZPUQFVCD-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 101.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.44
LogP ≤ 5	4.55
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)-6-fluoro-1-(4-methyl-2-propan-2-yl-1,2-dihydropyridin-3-yl)-4-piperazin-1-ylpyrido[2,3-d]pyrimidin-2-one?

The IUPAC name of 7-(2-amino-3,5-dichloro-4,6-difluorophenyl)-6-fluoro-1-(4-methyl-2-propan-2-yl-1,2-dihydropyridin-3-yl)-4-piperazin-1-ylpyrido[2,3-d]pyrimidin-2-one (CID 167081760) is 7-(2-amino-3,5-dichloro-4,6-difluorophenyl)-6-fluoro-1-(4-methyl-2-propan-2-yl-1,2-dihydropyridin-3-yl)-4-piperazin-1-ylpyrido[2,3-d]pyrimidin-2-one.

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

The canonical SMILES for 7-(2-amino-3,5-dichloro-4,6-difluorophenyl)-6-fluoro-1-(4-methyl-2-propan-2-yl-1,2-dihydropyridin-3-yl)-4-piperazin-1-ylpyrido[2,3-d]pyrimidin-2-one is CC1=C(n2c(=O)nc(N3CCNCC3)c3cc(F)c(-c4c(N)c(Cl)c(F)c(Cl)c4F)nc32)C(C(C)C)NC=C1.

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

The InChIKey is MTPJUXZPUQFVCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2F3N7O/c1-11(2)21-23(12(3)4-5-34-21)38-25-13(24(36-26(38)39)37-8-6-33-7-9-37)10-14(29)22(35-25)15-18(30)16(27)19(31)17(28)20(15)32/h4-5,10-11,21,33-34H,6-9,32H2,1-3H3.

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

7-(2-amino-3,5-dichloro-4,6-difluorophenyl)-6-fluoro-1-(4-methyl-2-propan-2-yl-1,2-dihydropyridin-3-yl)-4-piperazin-1-ylpyrido[2,3-d]pyrimidin-2-one has a molecular weight of 580.44 g/mol, XLogP of 4.55, 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)-6-fluoro-1-(4-methyl-2-propan-2-yl-1,2-dihydropyridin-3-yl)-4-piperazin-1-ylpyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 167081760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).