2-[6-(1-cyclobutylethylamino)-7-[(4-ethynylcyclohexyl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purin-2-yl]propan-2-ol

C31H42N6O — CID 123535544

IUPAC2-[6-(1-cyclobutylethylamino)-7-[(4-ethynylcyclohexyl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purin-2-yl]propan-2-ol
SMILESC#CC1CCC(Cn2c(-c3cc(C(C)C)ccn3)nc3nc(C(C)(C)O)nc(NC(C)C4CCC4)c32)CC1
InChIInChI=1S/C31H42N6O/c1-7-21-11-13-22(14-12-21)18-37-26-27(33-20(4)23-9-8-10-23)35-30(31(5,6)38)36-28(26)34-29(37)25-17-24(19(2)3)15-16-32-25/h1,15-17,19-23,38H,8-14,18H2,2-6H3,(H,33,35,36)
InChIKeyFMKUYQITCXURBE-UHFFFAOYSA-N
MW514.72 g/mol
LogP6.28
Rot. Bonds8

About 2-[6-(1-cyclobutylethylamino)-7-[(4-ethynylcyclohexyl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purin-2-yl]propan-2-ol

2-[6-(1-cyclobutylethylamino)-7-[(4-ethynylcyclohexyl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purin-2-yl]propan-2-ol (PubChem CID 123535544) has the molecular formula C31H42N6O and a molecular weight of 514.72 g/mol. Its IUPAC name is 2-[6-(1-cyclobutylethylamino)-7-[(4-ethynylcyclohexyl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purin-2-yl]propan-2-ol.

Molecular Properties

Compound Name2-[6-(1-cyclobutylethylamino)-7-[(4-ethynylcyclohexyl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purin-2-yl]propan-2-ol
PubChem CID123535544
Molecular FormulaC31H42N6O
Molecular Weight514.72 g/mol
Exact Mass514.34
IUPAC Name2-[6-(1-cyclobutylethylamino)-7-[(4-ethynylcyclohexyl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purin-2-yl]propan-2-ol
SMILESC#CC1CCC(Cn2c(-c3cc(C(C)C)ccn3)nc3nc(C(C)(C)O)nc(NC(C)C4CCC4)c32)CC1
InChIInChI=1S/C31H42N6O/c1-7-21-11-13-22(14-12-21)18-37-26-27(33-20(4)23-9-8-10-23)35-30(31(5,6)38)36-28(26)34-29(37)25-17-24(19(2)3)15-16-32-25/h1,15-17,19-23,38H,8-14,18H2,2-6H3,(H,33,35,36)
InChIKeyFMKUYQITCXURBE-UHFFFAOYSA-N
XLogP6.28
TPSA88.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.72
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(1-cyclobutylethylamino)-7-[(4-ethynylcyclohexyl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purin-2-yl]propan-2-ol?
The IUPAC name of 2-[6-(1-cyclobutylethylamino)-7-[(4-ethynylcyclohexyl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purin-2-yl]propan-2-ol (CID 123535544) is 2-[6-(1-cyclobutylethylamino)-7-[(4-ethynylcyclohexyl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purin-2-yl]propan-2-ol.
What is the SMILES notation for 2-[6-(1-cyclobutylethylamino)-7-[(4-ethynylcyclohexyl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purin-2-yl]propan-2-ol?
The canonical SMILES for 2-[6-(1-cyclobutylethylamino)-7-[(4-ethynylcyclohexyl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purin-2-yl]propan-2-ol is C#CC1CCC(Cn2c(-c3cc(C(C)C)ccn3)nc3nc(C(C)(C)O)nc(NC(C)C4CCC4)c32)CC1.
What is the InChIKey of 2-[6-(1-cyclobutylethylamino)-7-[(4-ethynylcyclohexyl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purin-2-yl]propan-2-ol?
The InChIKey is FMKUYQITCXURBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N6O/c1-7-21-11-13-22(14-12-21)18-37-26-27(33-20(4)23-9-8-10-23)35-30(31(5,6)38)36-28(26)34-29(37)25-17-24(19(2)3)15-16-32-25/h1,15-17,19-23,38H,8-14,18H2,2-6H3,(H,33,35,36).
What are the key properties of 2-[6-(1-cyclobutylethylamino)-7-[(4-ethynylcyclohexyl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purin-2-yl]propan-2-ol?
2-[6-(1-cyclobutylethylamino)-7-[(4-ethynylcyclohexyl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purin-2-yl]propan-2-ol has a molecular weight of 514.72 g/mol, XLogP of 6.28, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(1-cyclobutylethylamino)-7-[(4-ethynylcyclohexyl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purin-2-yl]propan-2-ol is sourced from PubChem (CID 123535544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).