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

C25H30ClF3N6 — CID 164919079

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

7-chloro-2-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-6-(4-propan-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-4-amine (PubChem CID 164919079) has the molecular formula C25H30ClF3N6 and a molecular weight of 507.00 g/mol. Its IUPAC name is 7-chloro-2-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-6-(4-propan-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 7-chloro-2-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-6-(4-propan-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-4-amine
• PubChem CID: 164919079
• Molecular Formula: C25H30ClF3N6
• Molecular Weight: 507.00 g/mol
• Exact Mass: 506.22
• IUPAC Name: 7-chloro-2-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-6-(4-propan-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-4-amine
• SMILES: Cc1nc(N[C@H](C)c2cccc(C(F)(F)F)c2C)c2cc(N3CCN(C(C)C)CC3)c(Cl)nc2n1
• InChI: InChI=1S/C25H30ClF3N6/c1-14(2)34-9-11-35(12-10-34)21-13-19-23(31-17(5)32-24(19)33-22(21)26)30-16(4)18-7-6-8-20(15(18)3)25(27,28)29/h6-8,13-14,16H,9-12H2,1-5H3,(H,30,31,32,33)/t16-/m1/s1
• InChIKey: BHNYPVQBBSYRIQ-MRXNPFEDSA-N
• XLogP: 6.02
• TPSA: 57.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.00
LogP ≤ 5	6.02
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-2-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-6-(4-propan-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-4-amine?

The IUPAC name of 7-chloro-2-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-6-(4-propan-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-4-amine (CID 164919079) is 7-chloro-2-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-6-(4-propan-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-4-amine.

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

The canonical SMILES for 7-chloro-2-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-6-(4-propan-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-4-amine is Cc1nc(N[C@H](C)c2cccc(C(F)(F)F)c2C)c2cc(N3CCN(C(C)C)CC3)c(Cl)nc2n1.

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

The InChIKey is BHNYPVQBBSYRIQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H30ClF3N6/c1-14(2)34-9-11-35(12-10-34)21-13-19-23(31-17(5)32-24(19)33-22(21)26)30-16(4)18-7-6-8-20(15(18)3)25(27,28)29/h6-8,13-14,16H,9-12H2,1-5H3,(H,30,31,32,33)/t16-/m1/s1.

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

7-chloro-2-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-6-(4-propan-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-4-amine has a molecular weight of 507.00 g/mol, XLogP of 6.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-2-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-6-(4-propan-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 164919079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).