3-methyl-2-[[6-[(4-methylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;sulfane

C21H32N6OS — CID 161351604

IUPAC3-methyl-2-[[6-[(4-methylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;sulfane
SMILESCc1ccc(CNc2nc(NC(CO)C(C)C)nc3c2ncn3C(C)C)cc1.S
InChIInChI=1S/C21H30N6O.H2S/c1-13(2)17(11-28)24-21-25-19(22-10-16-8-6-15(5)7-9-16)18-20(26-21)27(12-23-18)14(3)4;/h6-9,12-14,17,28H,10-11H2,1-5H3,(H2,22,24,25,26);1H2
InChIKeyVNZPGJHPNMXMDZ-UHFFFAOYSA-N
MW416.60 g/mol
LogP3.87
Rot. Bonds8

About 3-methyl-2-[[6-[(4-methylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;sulfane

3-methyl-2-[[6-[(4-methylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;sulfane (PubChem CID 161351604) has the molecular formula C21H32N6OS and a molecular weight of 416.60 g/mol. Its IUPAC name is 3-methyl-2-[[6-[(4-methylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;sulfane.

Molecular Properties

Compound Name3-methyl-2-[[6-[(4-methylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;sulfane
PubChem CID161351604
Molecular FormulaC21H32N6OS
Molecular Weight416.60 g/mol
Exact Mass416.24
IUPAC Name3-methyl-2-[[6-[(4-methylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;sulfane
SMILESCc1ccc(CNc2nc(NC(CO)C(C)C)nc3c2ncn3C(C)C)cc1.S
InChIInChI=1S/C21H30N6O.H2S/c1-13(2)17(11-28)24-21-25-19(22-10-16-8-6-15(5)7-9-16)18-20(26-21)27(12-23-18)14(3)4;/h6-9,12-14,17,28H,10-11H2,1-5H3,(H2,22,24,25,26);1H2
InChIKeyVNZPGJHPNMXMDZ-UHFFFAOYSA-N
XLogP3.87
TPSA87.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.60
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-methyl-2-[[6-[(4-methylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;sulfane with MolForge

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

Launch Full Analysis

Related Compounds

2-chloro-N-[(4-methylphenyl)methyl]-9-propan-2-ylpurin-6-amine
CID 90956369
2-[(6-anilino-9-propan-2-ylpurin-2-yl)amino]-3-methylbutan-1-ol
CID 23393285
2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;ethane
CID 145002763
2-N-[(3R)-2-methylpentan-3-yl]-9-propan-2-yl-6-N-(pyridin-3-ylmethyl)purine-2,6-diamine
CID 91472245
4-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]-2-methylphenol
CID 59098477
2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]-3-sulfanylpropan-1-ol;ethane;methane
CID 164926363
(2R)-4-methyl-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]pentan-1-ol
CID 166148304
ethane;2-[[9-ethyl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]-3-methylbutan-1-ol
CID 143811163
2-(4-fluorophenyl)-N-[(4-methylphenyl)methyl]-9-propan-2-ylpurin-6-amine
CID 58803013
4-[[[2-(1-hydroxybutan-2-ylamino)-9-propan-2-ylpurin-6-yl]amino]methyl]benzene-1,2-diol
CID 10200164
(2R)-2-[[9-propan-2-yl-6-[[4-(4-propan-2-yl-2-pyridinyl)phenyl]methylamino]purin-2-yl]amino]butan-1-ol
CID 166148629
2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]ethanol
CID 70219818

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[6-[(4-methylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;sulfane?
The IUPAC name of 3-methyl-2-[[6-[(4-methylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;sulfane (CID 161351604) is 3-methyl-2-[[6-[(4-methylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;sulfane.
What is the SMILES notation for 3-methyl-2-[[6-[(4-methylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;sulfane?
The canonical SMILES for 3-methyl-2-[[6-[(4-methylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;sulfane is Cc1ccc(CNc2nc(NC(CO)C(C)C)nc3c2ncn3C(C)C)cc1.S.
What is the InChIKey of 3-methyl-2-[[6-[(4-methylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;sulfane?
The InChIKey is VNZPGJHPNMXMDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O.H2S/c1-13(2)17(11-28)24-21-25-19(22-10-16-8-6-15(5)7-9-16)18-20(26-21)27(12-23-18)14(3)4;/h6-9,12-14,17,28H,10-11H2,1-5H3,(H2,22,24,25,26);1H2.
What are the key properties of 3-methyl-2-[[6-[(4-methylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;sulfane?
3-methyl-2-[[6-[(4-methylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;sulfane has a molecular weight of 416.60 g/mol, XLogP of 3.87, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[6-[(4-methylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;sulfane is sourced from PubChem (CID 161351604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).