2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]-3-sulfanylpropan-1-ol;ethane;methane

C21H34N6OS — CID 164926363

IUPAC2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]-3-sulfanylpropan-1-ol;ethane;methane
SMILESC.CC.CC(C)n1cnc2c(NCc3ccccc3)nc(NC(CO)CS)nc21
InChIInChI=1S/C18H24N6OS.C2H6.CH4/c1-12(2)24-11-20-15-16(19-8-13-6-4-3-5-7-13)22-18(23-17(15)24)21-14(9-25)10-26;1-2;/h3-7,11-12,14,25-26H,8-10H2,1-2H3,(H2,19,21,22,23);1-2H3;1H4
InChIKeyADZNRCWOWSKWJM-UHFFFAOYSA-N
MW418.61 g/mol
LogP4.38
Rot. Bonds8

About 2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]-3-sulfanylpropan-1-ol;ethane;methane

2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]-3-sulfanylpropan-1-ol;ethane;methane (PubChem CID 164926363) has the molecular formula C21H34N6OS and a molecular weight of 418.61 g/mol. Its IUPAC name is 2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]-3-sulfanylpropan-1-ol;ethane;methane.

Molecular Properties

Compound Name2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]-3-sulfanylpropan-1-ol;ethane;methane
PubChem CID164926363
Molecular FormulaC21H34N6OS
Molecular Weight418.61 g/mol
Exact Mass418.25
IUPAC Name2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]-3-sulfanylpropan-1-ol;ethane;methane
SMILESC.CC.CC(C)n1cnc2c(NCc3ccccc3)nc(NC(CO)CS)nc21
InChIInChI=1S/C18H24N6OS.C2H6.CH4/c1-12(2)24-11-20-15-16(19-8-13-6-4-3-5-7-13)22-18(23-17(15)24)21-14(9-25)10-26;1-2;/h3-7,11-12,14,25-26H,8-10H2,1-2H3,(H2,19,21,22,23);1-2H3;1H4
InChIKeyADZNRCWOWSKWJM-UHFFFAOYSA-N
XLogP4.38
TPSA87.89 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.61
LogP ≤ 54.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]-3-sulfanylpropan-1-ol;ethane;methane with MolForge

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Related Compounds

2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;ethane
CID 145002763
(2R)-4-methyl-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]pentan-1-ol
CID 166148304
(2R)-2-[[6-(benzylamino)-9-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)purin-2-yl]amino]butan-1-ol
CID 171713810
4-[[[2-(1-hydroxybutan-2-ylamino)-9-propan-2-ylpurin-6-yl]amino]methyl]benzene-1,2-diol
CID 10200164
3-methyl-2-[[6-[(4-methylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;sulfane
CID 161351604
6-N-benzyl-2-N-(2-nitrosopropyl)-9-propan-2-ylpurine-2,6-diamine
CID 143547216
(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
6-N-benzyl-2-N-(4-methoxyphenyl)-9-propan-2-ylpurine-2,6-diamine
CID 21051794
2-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]oxybutan-1-ol
CID 91453215
2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]methyl]butan-1-ol
CID 71217461
3-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]-methylamino]propan-1-ol
CID 10641864
6-N-[(4-methoxyphenyl)methyl]-2-N-(2-phenylethyl)-9-propan-2-ylpurine-2,6-diamine
CID 11144193

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]-3-sulfanylpropan-1-ol;ethane;methane?
The IUPAC name of 2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]-3-sulfanylpropan-1-ol;ethane;methane (CID 164926363) is 2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]-3-sulfanylpropan-1-ol;ethane;methane.
What is the SMILES notation for 2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]-3-sulfanylpropan-1-ol;ethane;methane?
The canonical SMILES for 2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]-3-sulfanylpropan-1-ol;ethane;methane is C.CC.CC(C)n1cnc2c(NCc3ccccc3)nc(NC(CO)CS)nc21.
What is the InChIKey of 2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]-3-sulfanylpropan-1-ol;ethane;methane?
The InChIKey is ADZNRCWOWSKWJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6OS.C2H6.CH4/c1-12(2)24-11-20-15-16(19-8-13-6-4-3-5-7-13)22-18(23-17(15)24)21-14(9-25)10-26;1-2;/h3-7,11-12,14,25-26H,8-10H2,1-2H3,(H2,19,21,22,23);1-2H3;1H4.
What are the key properties of 2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]-3-sulfanylpropan-1-ol;ethane;methane?
2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]-3-sulfanylpropan-1-ol;ethane;methane has a molecular weight of 418.61 g/mol, XLogP of 4.38, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]-3-sulfanylpropan-1-ol;ethane;methane is sourced from PubChem (CID 164926363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).