6-[[(1R)-1-cyclobutylethyl]amino]-8-[1-(3-fluorophenyl)ethyl-prop-2-enylamino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile

C31H31F4N7 — CID 90318518

About 6-[[(1R)-1-cyclobutylethyl]amino]-8-[1-(3-fluorophenyl)ethyl-prop-2-enylamino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile

6-[[(1R)-1-cyclobutylethyl]amino]-8-[1-(3-fluorophenyl)ethyl-prop-2-enylamino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile (PubChem CID 90318518) has the molecular formula C31H31F4N7 and a molecular weight of 577.63 g/mol. Its IUPAC name is 6-[[(1R)-1-cyclobutylethyl]amino]-8-[1-(3-fluorophenyl)ethyl-prop-2-enylamino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile.

Molecular Properties

• Compound Name: 6-[[(1R)-1-cyclobutylethyl]amino]-8-[1-(3-fluorophenyl)ethyl-prop-2-enylamino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile
• PubChem CID: 90318518
• Molecular Formula: C31H31F4N7
• Molecular Weight: 577.63 g/mol
• Exact Mass: 577.26
• IUPAC Name: 6-[[(1R)-1-cyclobutylethyl]amino]-8-[1-(3-fluorophenyl)ethyl-prop-2-enylamino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile
• SMILES: C=CCN(c1nc2nc(C#N)nc(N[C@H](C)C3CCC3)c2n1Cc1ccc(C(F)(F)F)cc1)C(C)c1cccc(F)c1
• InChI: InChI=1S/C31H31F4N7/c1-4-15-41(20(3)23-9-6-10-25(32)16-23)30-40-29-27(42(30)18-21-11-13-24(14-12-21)31(33,34)35)28(38-26(17-36)39-29)37-19(2)22-7-5-8-22/h4,6,9-14,16,19-20,22H,1,5,7-8,15,18H2,2-3H3,(H,37,38,39)/t19-,20?/m1/s1
• InChIKey: LWCXZLOMWIXPAQ-FIWHBWSRSA-N
• XLogP: 7.26
• TPSA: 82.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.63
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[(1R)-1-cyclobutylethyl]amino]-8-[1-(3-fluorophenyl)ethyl-prop-2-enylamino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile?

The IUPAC name of 6-[[(1R)-1-cyclobutylethyl]amino]-8-[1-(3-fluorophenyl)ethyl-prop-2-enylamino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile (CID 90318518) is 6-[[(1R)-1-cyclobutylethyl]amino]-8-[1-(3-fluorophenyl)ethyl-prop-2-enylamino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile.

What is the SMILES notation for 6-[[(1R)-1-cyclobutylethyl]amino]-8-[1-(3-fluorophenyl)ethyl-prop-2-enylamino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile?

The canonical SMILES for 6-[[(1R)-1-cyclobutylethyl]amino]-8-[1-(3-fluorophenyl)ethyl-prop-2-enylamino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile is C=CCN(c1nc2nc(C#N)nc(N[C@H](C)C3CCC3)c2n1Cc1ccc(C(F)(F)F)cc1)C(C)c1cccc(F)c1.

What is the InChIKey of 6-[[(1R)-1-cyclobutylethyl]amino]-8-[1-(3-fluorophenyl)ethyl-prop-2-enylamino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile?

The InChIKey is LWCXZLOMWIXPAQ-FIWHBWSRSA-N. The full InChI is InChI=1S/C31H31F4N7/c1-4-15-41(20(3)23-9-6-10-25(32)16-23)30-40-29-27(42(30)18-21-11-13-24(14-12-21)31(33,34)35)28(38-26(17-36)39-29)37-19(2)22-7-5-8-22/h4,6,9-14,16,19-20,22H,1,5,7-8,15,18H2,2-3H3,(H,37,38,39)/t19-,20?/m1/s1.

What are the key properties of 6-[[(1R)-1-cyclobutylethyl]amino]-8-[1-(3-fluorophenyl)ethyl-prop-2-enylamino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile?

6-[[(1R)-1-cyclobutylethyl]amino]-8-[1-(3-fluorophenyl)ethyl-prop-2-enylamino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile has a molecular weight of 577.63 g/mol, XLogP of 7.26, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(1R)-1-cyclobutylethyl]amino]-8-[1-(3-fluorophenyl)ethyl-prop-2-enylamino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile is sourced from PubChem (CID 90318518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).