8-(4-chloro-2-pyridinyl)-6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile

C25H21ClF3N7 — CID 118558843

IUPAC8-(4-chloro-2-pyridinyl)-6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile
SMILESC[C@@H](Nc1nc(C#N)nc2nc(-c3cc(Cl)ccn3)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1
InChIInChI=1S/C25H21ClF3N7/c1-14(16-3-2-4-16)32-22-21-23(34-20(12-30)33-22)35-24(19-11-18(26)9-10-31-19)36(21)13-15-5-7-17(8-6-15)25(27,28)29/h5-11,14,16H,2-4,13H2,1H3,(H,32,33,34)/t14-/m1/s1
InChIKeyZOAHCTYZPKYPHM-CQSZACIVSA-N
MW511.94 g/mol
LogP6.08
Rot. Bonds6

About 8-(4-chloro-2-pyridinyl)-6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile

8-(4-chloro-2-pyridinyl)-6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile (PubChem CID 118558843) has the molecular formula C25H21ClF3N7 and a molecular weight of 511.94 g/mol. Its IUPAC name is 8-(4-chloro-2-pyridinyl)-6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile.

Molecular Properties

Compound Name8-(4-chloro-2-pyridinyl)-6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile
PubChem CID118558843
Molecular FormulaC25H21ClF3N7
Molecular Weight511.94 g/mol
Exact Mass511.15
IUPAC Name8-(4-chloro-2-pyridinyl)-6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile
SMILESC[C@@H](Nc1nc(C#N)nc2nc(-c3cc(Cl)ccn3)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1
InChIInChI=1S/C25H21ClF3N7/c1-14(16-3-2-4-16)32-22-21-23(34-20(12-30)33-22)35-24(19-11-18(26)9-10-31-19)36(21)13-15-5-7-17(8-6-15)25(27,28)29/h5-11,14,16H,2-4,13H2,1H3,(H,32,33,34)/t14-/m1/s1
InChIKeyZOAHCTYZPKYPHM-CQSZACIVSA-N
XLogP6.08
TPSA92.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.94
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-(4-chloro-2-pyridinyl)-6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile?
The IUPAC name of 8-(4-chloro-2-pyridinyl)-6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile (CID 118558843) is 8-(4-chloro-2-pyridinyl)-6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile.
What is the SMILES notation for 8-(4-chloro-2-pyridinyl)-6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile?
The canonical SMILES for 8-(4-chloro-2-pyridinyl)-6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile is C[C@@H](Nc1nc(C#N)nc2nc(-c3cc(Cl)ccn3)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1.
What is the InChIKey of 8-(4-chloro-2-pyridinyl)-6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile?
The InChIKey is ZOAHCTYZPKYPHM-CQSZACIVSA-N. The full InChI is InChI=1S/C25H21ClF3N7/c1-14(16-3-2-4-16)32-22-21-23(34-20(12-30)33-22)35-24(19-11-18(26)9-10-31-19)36(21)13-15-5-7-17(8-6-15)25(27,28)29/h5-11,14,16H,2-4,13H2,1H3,(H,32,33,34)/t14-/m1/s1.
What are the key properties of 8-(4-chloro-2-pyridinyl)-6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile?
8-(4-chloro-2-pyridinyl)-6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile has a molecular weight of 511.94 g/mol, XLogP of 6.08, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-chloro-2-pyridinyl)-6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile is sourced from PubChem (CID 118558843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).