N-(1-benzylpiperidin-4-yl)-2-(6-methoxy-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine

C31H30F3N7O — CID 117091498

IUPACN-(1-benzylpiperidin-4-yl)-2-(6-methoxy-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
SMILESCOc1ccc(-c2nc(NC3CCN(Cc4ccccc4)CC3)c3ncn(Cc4ccc(C(F)(F)F)cc4)c3n2)cn1
InChIInChI=1S/C31H30F3N7O/c1-42-26-12-9-23(17-35-26)28-38-29(37-25-13-15-40(16-14-25)18-21-5-3-2-4-6-21)27-30(39-28)41(20-36-27)19-22-7-10-24(11-8-22)31(32,33)34/h2-12,17,20,25H,13-16,18-19H2,1H3,(H,37,38,39)
InChIKeyXNRJEQOKAZRMNU-UHFFFAOYSA-N
MW573.62 g/mol
LogP6.04
Rot. Bonds8

About N-(1-benzylpiperidin-4-yl)-2-(6-methoxy-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine

N-(1-benzylpiperidin-4-yl)-2-(6-methoxy-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine (PubChem CID 117091498) has the molecular formula C31H30F3N7O and a molecular weight of 573.62 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-2-(6-methoxy-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine.

Molecular Properties

Compound NameN-(1-benzylpiperidin-4-yl)-2-(6-methoxy-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
PubChem CID117091498
Molecular FormulaC31H30F3N7O
Molecular Weight573.62 g/mol
Exact Mass573.25
IUPAC NameN-(1-benzylpiperidin-4-yl)-2-(6-methoxy-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
SMILESCOc1ccc(-c2nc(NC3CCN(Cc4ccccc4)CC3)c3ncn(Cc4ccc(C(F)(F)F)cc4)c3n2)cn1
InChIInChI=1S/C31H30F3N7O/c1-42-26-12-9-23(17-35-26)28-38-29(37-25-13-15-40(16-14-25)18-21-5-3-2-4-6-21)27-30(39-28)41(20-36-27)19-22-7-10-24(11-8-22)31(32,33)34/h2-12,17,20,25H,13-16,18-19H2,1H3,(H,37,38,39)
InChIKeyXNRJEQOKAZRMNU-UHFFFAOYSA-N
XLogP6.04
TPSA80.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.62
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-4-yl)-2-(6-methoxy-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The IUPAC name of N-(1-benzylpiperidin-4-yl)-2-(6-methoxy-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine (CID 117091498) is N-(1-benzylpiperidin-4-yl)-2-(6-methoxy-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine.
What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-2-(6-methoxy-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The canonical SMILES for N-(1-benzylpiperidin-4-yl)-2-(6-methoxy-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine is COc1ccc(-c2nc(NC3CCN(Cc4ccccc4)CC3)c3ncn(Cc4ccc(C(F)(F)F)cc4)c3n2)cn1.
What is the InChIKey of N-(1-benzylpiperidin-4-yl)-2-(6-methoxy-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The InChIKey is XNRJEQOKAZRMNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F3N7O/c1-42-26-12-9-23(17-35-26)28-38-29(37-25-13-15-40(16-14-25)18-21-5-3-2-4-6-21)27-30(39-28)41(20-36-27)19-22-7-10-24(11-8-22)31(32,33)34/h2-12,17,20,25H,13-16,18-19H2,1H3,(H,37,38,39).
What are the key properties of N-(1-benzylpiperidin-4-yl)-2-(6-methoxy-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?
N-(1-benzylpiperidin-4-yl)-2-(6-methoxy-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine has a molecular weight of 573.62 g/mol, XLogP of 6.04, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpiperidin-4-yl)-2-(6-methoxy-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine is sourced from PubChem (CID 117091498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).