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

C26H31ClF3N5 — CID 164918626

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

7-chloro-2-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-6-(1-propan-2-ylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-4-amine (PubChem CID 164918626) has the molecular formula C26H31ClF3N5 and a molecular weight of 506.02 g/mol. Its IUPAC name is 7-chloro-2-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-6-(1-propan-2-ylpiperidin-4-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-(1-propan-2-ylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-4-amine
• PubChem CID: 164918626
• Molecular Formula: C26H31ClF3N5
• Molecular Weight: 506.02 g/mol
• Exact Mass: 505.22
• IUPAC Name: 7-chloro-2-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-6-(1-propan-2-ylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-4-amine
• SMILES: Cc1nc(N[C@H](C)c2cccc(C(F)(F)F)c2C)c2cc(C3CCN(C(C)C)CC3)c(Cl)nc2n1
• InChI: InChI=1S/C26H31ClF3N5/c1-14(2)35-11-9-18(10-12-35)20-13-21-24(32-17(5)33-25(21)34-23(20)27)31-16(4)19-7-6-8-22(15(19)3)26(28,29)30/h6-8,13-14,16,18H,9-12H2,1-5H3,(H,31,32,33,34)/t16-/m1/s1
• InChIKey: DGWFSVODXJBPPW-MRXNPFEDSA-N
• XLogP: 7.07
• TPSA: 53.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.02
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-(1-propan-2-ylpiperidin-4-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-(1-propan-2-ylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-4-amine (CID 164918626) is 7-chloro-2-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-6-(1-propan-2-ylpiperidin-4-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-(1-propan-2-ylpiperidin-4-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-(1-propan-2-ylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-4-amine is Cc1nc(N[C@H](C)c2cccc(C(F)(F)F)c2C)c2cc(C3CCN(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-(1-propan-2-ylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-4-amine?

The InChIKey is DGWFSVODXJBPPW-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H31ClF3N5/c1-14(2)35-11-9-18(10-12-35)20-13-21-24(32-17(5)33-25(21)34-23(20)27)31-16(4)19-7-6-8-22(15(19)3)26(28,29)30/h6-8,13-14,16,18H,9-12H2,1-5H3,(H,31,32,33,34)/t16-/m1/s1.

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

7-chloro-2-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-6-(1-propan-2-ylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-4-amine has a molecular weight of 506.02 g/mol, XLogP of 7.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 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-(1-propan-2-ylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 164918626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).