7-chloro-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methyl-6-[(4-propan-2-ylpiperazin-1-yl)methyl]pyrido[2,3-d]pyrimidin-4-amine

C25H30ClF3N6 — CID 164918121

About 7-chloro-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methyl-6-[(4-propan-2-ylpiperazin-1-yl)methyl]pyrido[2,3-d]pyrimidin-4-amine

7-chloro-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methyl-6-[(4-propan-2-ylpiperazin-1-yl)methyl]pyrido[2,3-d]pyrimidin-4-amine (PubChem CID 164918121) has the molecular formula C25H30ClF3N6 and a molecular weight of 507.00 g/mol. Its IUPAC name is 7-chloro-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methyl-6-[(4-propan-2-ylpiperazin-1-yl)methyl]pyrido[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 7-chloro-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methyl-6-[(4-propan-2-ylpiperazin-1-yl)methyl]pyrido[2,3-d]pyrimidin-4-amine
• PubChem CID: 164918121
• Molecular Formula: C25H30ClF3N6
• Molecular Weight: 507.00 g/mol
• Exact Mass: 506.22
• IUPAC Name: 7-chloro-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methyl-6-[(4-propan-2-ylpiperazin-1-yl)methyl]pyrido[2,3-d]pyrimidin-4-amine
• SMILES: Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc(CN3CCN(C(C)C)CC3)c(Cl)nc2n1
• InChI: InChI=1S/C25H30ClF3N6/c1-14(2)35-10-8-34(9-11-35)13-17-12-20-24(31-16(4)32-25(20)33-22(17)26)30-15(3)18-6-5-7-19(21(18)27)23(28)29/h5-7,12,14-15,23H,8-11,13H2,1-4H3,(H,30,31,32,33)/t15-/m1/s1
• InChIKey: CRZXSMXCQZSYMI-OAHLLOKOSA-N
• XLogP: 5.76
• TPSA: 57.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.00
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methyl-6-[(4-propan-2-ylpiperazin-1-yl)methyl]pyrido[2,3-d]pyrimidin-4-amine?

The IUPAC name of 7-chloro-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methyl-6-[(4-propan-2-ylpiperazin-1-yl)methyl]pyrido[2,3-d]pyrimidin-4-amine (CID 164918121) is 7-chloro-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methyl-6-[(4-propan-2-ylpiperazin-1-yl)methyl]pyrido[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for 7-chloro-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methyl-6-[(4-propan-2-ylpiperazin-1-yl)methyl]pyrido[2,3-d]pyrimidin-4-amine?

The canonical SMILES for 7-chloro-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methyl-6-[(4-propan-2-ylpiperazin-1-yl)methyl]pyrido[2,3-d]pyrimidin-4-amine is Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc(CN3CCN(C(C)C)CC3)c(Cl)nc2n1.

What is the InChIKey of 7-chloro-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methyl-6-[(4-propan-2-ylpiperazin-1-yl)methyl]pyrido[2,3-d]pyrimidin-4-amine?

The InChIKey is CRZXSMXCQZSYMI-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H30ClF3N6/c1-14(2)35-10-8-34(9-11-35)13-17-12-20-24(31-16(4)32-25(20)33-22(17)26)30-15(3)18-6-5-7-19(21(18)27)23(28)29/h5-7,12,14-15,23H,8-11,13H2,1-4H3,(H,30,31,32,33)/t15-/m1/s1.

What are the key properties of 7-chloro-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methyl-6-[(4-propan-2-ylpiperazin-1-yl)methyl]pyrido[2,3-d]pyrimidin-4-amine?

7-chloro-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methyl-6-[(4-propan-2-ylpiperazin-1-yl)methyl]pyrido[2,3-d]pyrimidin-4-amine has a molecular weight of 507.00 g/mol, XLogP of 5.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methyl-6-[(4-propan-2-ylpiperazin-1-yl)methyl]pyrido[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 164918121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).