1-[6-(2-cyclobutylethylamino)-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]ethane-1,2-diol

C31H44N6O3 — CID 90318920

IUPAC1-[6-(2-cyclobutylethylamino)-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]ethane-1,2-diol
SMILESCC1CCC(Cn2c(N3CCOC[C@H]3c3ccccc3)nc3nc(C(O)CO)nc(NCCC4CCC4)c32)CC1
InChIInChI=1S/C31H44N6O3/c1-21-10-12-23(13-11-21)18-37-27-29(32-15-14-22-6-5-7-22)33-28(26(39)19-38)34-30(27)35-31(37)36-16-17-40-20-25(36)24-8-3-2-4-9-24/h2-4,8-9,21-23,25-26,38-39H,5-7,10-20H2,1H3,(H,32,33,34)/t21?,23?,25-,26?/m0/s1
InChIKeyFLCSWTBFGZTLIT-KOBCWIIMSA-N
MW548.73 g/mol
LogP4.86
Rot. Bonds10

About 1-[6-(2-cyclobutylethylamino)-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]ethane-1,2-diol

1-[6-(2-cyclobutylethylamino)-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]ethane-1,2-diol (PubChem CID 90318920) has the molecular formula C31H44N6O3 and a molecular weight of 548.73 g/mol. Its IUPAC name is 1-[6-(2-cyclobutylethylamino)-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]ethane-1,2-diol.

Molecular Properties

Compound Name1-[6-(2-cyclobutylethylamino)-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]ethane-1,2-diol
PubChem CID90318920
Molecular FormulaC31H44N6O3
Molecular Weight548.73 g/mol
Exact Mass548.35
IUPAC Name1-[6-(2-cyclobutylethylamino)-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]ethane-1,2-diol
SMILESCC1CCC(Cn2c(N3CCOC[C@H]3c3ccccc3)nc3nc(C(O)CO)nc(NCCC4CCC4)c32)CC1
InChIInChI=1S/C31H44N6O3/c1-21-10-12-23(13-11-21)18-37-27-29(32-15-14-22-6-5-7-22)33-28(26(39)19-38)34-30(27)35-31(37)36-16-17-40-20-25(36)24-8-3-2-4-9-24/h2-4,8-9,21-23,25-26,38-39H,5-7,10-20H2,1H3,(H,32,33,34)/t21?,23?,25-,26?/m0/s1
InChIKeyFLCSWTBFGZTLIT-KOBCWIIMSA-N
XLogP4.86
TPSA108.56 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.73
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-[6-(2-cyclobutylethylamino)-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]ethane-1,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[6-(2-cyclobutylethylamino)-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]ethane-1,2-diol?
The IUPAC name of 1-[6-(2-cyclobutylethylamino)-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]ethane-1,2-diol (CID 90318920) is 1-[6-(2-cyclobutylethylamino)-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]ethane-1,2-diol.
What is the SMILES notation for 1-[6-(2-cyclobutylethylamino)-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]ethane-1,2-diol?
The canonical SMILES for 1-[6-(2-cyclobutylethylamino)-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]ethane-1,2-diol is CC1CCC(Cn2c(N3CCOC[C@H]3c3ccccc3)nc3nc(C(O)CO)nc(NCCC4CCC4)c32)CC1.
What is the InChIKey of 1-[6-(2-cyclobutylethylamino)-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]ethane-1,2-diol?
The InChIKey is FLCSWTBFGZTLIT-KOBCWIIMSA-N. The full InChI is InChI=1S/C31H44N6O3/c1-21-10-12-23(13-11-21)18-37-27-29(32-15-14-22-6-5-7-22)33-28(26(39)19-38)34-30(27)35-31(37)36-16-17-40-20-25(36)24-8-3-2-4-9-24/h2-4,8-9,21-23,25-26,38-39H,5-7,10-20H2,1H3,(H,32,33,34)/t21?,23?,25-,26?/m0/s1.
What are the key properties of 1-[6-(2-cyclobutylethylamino)-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]ethane-1,2-diol?
1-[6-(2-cyclobutylethylamino)-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]ethane-1,2-diol has a molecular weight of 548.73 g/mol, XLogP of 4.86, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2-cyclobutylethylamino)-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]ethane-1,2-diol is sourced from PubChem (CID 90318920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).