N-[(1R)-1-cyclobutylethyl]-2-ethynyl-8-(4-propan-2-yl-2-pyridinyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine

C29H29F3N6 — CID 118558868

About N-[(1R)-1-cyclobutylethyl]-2-ethynyl-8-(4-propan-2-yl-2-pyridinyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine

N-[(1R)-1-cyclobutylethyl]-2-ethynyl-8-(4-propan-2-yl-2-pyridinyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine (PubChem CID 118558868) has the molecular formula C29H29F3N6 and a molecular weight of 518.59 g/mol. Its IUPAC name is N-[(1R)-1-cyclobutylethyl]-2-ethynyl-8-(4-propan-2-yl-2-pyridinyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine.

Molecular Properties

• Compound Name: N-[(1R)-1-cyclobutylethyl]-2-ethynyl-8-(4-propan-2-yl-2-pyridinyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
• PubChem CID: 118558868
• Molecular Formula: C29H29F3N6
• Molecular Weight: 518.59 g/mol
• Exact Mass: 518.24
• IUPAC Name: N-[(1R)-1-cyclobutylethyl]-2-ethynyl-8-(4-propan-2-yl-2-pyridinyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
• SMILES: C#Cc1nc(N[C@H](C)C2CCC2)c2c(n1)nc(-c1cc(C(C)C)ccn1)n2Cc1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C29H29F3N6/c1-5-24-35-26(34-18(4)20-7-6-8-20)25-27(36-24)37-28(23-15-21(17(2)3)13-14-33-23)38(25)16-19-9-11-22(12-10-19)29(30,31)32/h1,9-15,17-18,20H,6-8,16H2,2-4H3,(H,34,35,36)/t18-/m1/s1
• InChIKey: WLSYHJDPPMBGIV-GOSISDBHSA-N
• XLogP: 6.66
• TPSA: 68.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.59
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-cyclobutylethyl]-2-ethynyl-8-(4-propan-2-yl-2-pyridinyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?

The IUPAC name of N-[(1R)-1-cyclobutylethyl]-2-ethynyl-8-(4-propan-2-yl-2-pyridinyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine (CID 118558868) is N-[(1R)-1-cyclobutylethyl]-2-ethynyl-8-(4-propan-2-yl-2-pyridinyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine.

What is the SMILES notation for N-[(1R)-1-cyclobutylethyl]-2-ethynyl-8-(4-propan-2-yl-2-pyridinyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?

The canonical SMILES for N-[(1R)-1-cyclobutylethyl]-2-ethynyl-8-(4-propan-2-yl-2-pyridinyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine is C#Cc1nc(N[C@H](C)C2CCC2)c2c(n1)nc(-c1cc(C(C)C)ccn1)n2Cc1ccc(C(F)(F)F)cc1.

What is the InChIKey of N-[(1R)-1-cyclobutylethyl]-2-ethynyl-8-(4-propan-2-yl-2-pyridinyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?

The InChIKey is WLSYHJDPPMBGIV-GOSISDBHSA-N. The full InChI is InChI=1S/C29H29F3N6/c1-5-24-35-26(34-18(4)20-7-6-8-20)25-27(36-24)37-28(23-15-21(17(2)3)13-14-33-23)38(25)16-19-9-11-22(12-10-19)29(30,31)32/h1,9-15,17-18,20H,6-8,16H2,2-4H3,(H,34,35,36)/t18-/m1/s1.

What are the key properties of N-[(1R)-1-cyclobutylethyl]-2-ethynyl-8-(4-propan-2-yl-2-pyridinyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?

N-[(1R)-1-cyclobutylethyl]-2-ethynyl-8-(4-propan-2-yl-2-pyridinyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine has a molecular weight of 518.59 g/mol, XLogP of 6.66, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-cyclobutylethyl]-2-ethynyl-8-(4-propan-2-yl-2-pyridinyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine is sourced from PubChem (CID 118558868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).