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

C24H28ClF3N6 — CID 164918819

About 7-chloro-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-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 164918819) has the molecular formula C24H28ClF3N6 and a molecular weight of 492.98 g/mol. Its IUPAC name is 7-chloro-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-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: 164918819
• Molecular Formula: C24H28ClF3N6
• Molecular Weight: 492.98 g/mol
• Exact Mass: 492.20
• IUPAC Name: 7-chloro-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-6-(4-propan-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-4-amine
• SMILES: Cc1c([C@@H](C)Nc2ncnc3nc(Cl)c(N4CCN(C(C)C)CC4)cc23)cccc1C(F)(F)F
• InChI: InChI=1S/C24H28ClF3N6/c1-14(2)33-8-10-34(11-9-33)20-12-18-22(29-13-30-23(18)32-21(20)25)31-16(4)17-6-5-7-19(15(17)3)24(26,27)28/h5-7,12-14,16H,8-11H2,1-4H3,(H,29,30,31,32)/t16-/m1/s1
• InChIKey: SLJCXPIMOKYZNK-MRXNPFEDSA-N
• XLogP: 5.71
• TPSA: 57.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.98
LogP ≤ 5	5.71
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-[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-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-6-(4-propan-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-4-amine (CID 164918819) is 7-chloro-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-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-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-6-(4-propan-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-4-amine is Cc1c([C@@H](C)Nc2ncnc3nc(Cl)c(N4CCN(C(C)C)CC4)cc23)cccc1C(F)(F)F.

What is the InChIKey of 7-chloro-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 SLJCXPIMOKYZNK-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H28ClF3N6/c1-14(2)33-8-10-34(11-9-33)20-12-18-22(29-13-30-23(18)32-21(20)25)31-16(4)17-6-5-7-19(15(17)3)24(26,27)28/h5-7,12-14,16H,8-11H2,1-4H3,(H,29,30,31,32)/t16-/m1/s1.

What are the key properties of 7-chloro-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-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 492.98 g/mol, XLogP of 5.71, 5 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-[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 164918819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).