1-[[9-butan-2-yl-6-(pyridin-3-ylmethylamino)purin-2-yl]amino]-2-methylpropan-2-ol;ethane

C21H33N7O — CID 142862962

IUPAC1-[[9-butan-2-yl-6-(pyridin-3-ylmethylamino)purin-2-yl]amino]-2-methylpropan-2-ol;ethane
SMILESCC.CCC(C)n1cnc2c(NCc3cccnc3)nc(NCC(C)(C)O)nc21
InChIInChI=1S/C19H27N7O.C2H6/c1-5-13(2)26-12-23-15-16(21-10-14-7-6-8-20-9-14)24-18(25-17(15)26)22-11-19(3,4)27;1-2/h6-9,12-13,27H,5,10-11H2,1-4H3,(H2,21,22,24,25);1-2H3
InChIKeyJIFQTSSFNVAPNX-UHFFFAOYSA-N
MW399.54 g/mol
LogP4.01
Rot. Bonds8

About 1-[[9-butan-2-yl-6-(pyridin-3-ylmethylamino)purin-2-yl]amino]-2-methylpropan-2-ol;ethane

1-[[9-butan-2-yl-6-(pyridin-3-ylmethylamino)purin-2-yl]amino]-2-methylpropan-2-ol;ethane (PubChem CID 142862962) has the molecular formula C21H33N7O and a molecular weight of 399.54 g/mol. Its IUPAC name is 1-[[9-butan-2-yl-6-(pyridin-3-ylmethylamino)purin-2-yl]amino]-2-methylpropan-2-ol;ethane.

Molecular Properties

Compound Name1-[[9-butan-2-yl-6-(pyridin-3-ylmethylamino)purin-2-yl]amino]-2-methylpropan-2-ol;ethane
PubChem CID142862962
Molecular FormulaC21H33N7O
Molecular Weight399.54 g/mol
Exact Mass399.27
IUPAC Name1-[[9-butan-2-yl-6-(pyridin-3-ylmethylamino)purin-2-yl]amino]-2-methylpropan-2-ol;ethane
SMILESCC.CCC(C)n1cnc2c(NCc3cccnc3)nc(NCC(C)(C)O)nc21
InChIInChI=1S/C19H27N7O.C2H6/c1-5-13(2)26-12-23-15-16(21-10-14-7-6-8-20-9-14)24-18(25-17(15)26)22-11-19(3,4)27;1-2/h6-9,12-13,27H,5,10-11H2,1-4H3,(H2,21,22,24,25);1-2H3
InChIKeyJIFQTSSFNVAPNX-UHFFFAOYSA-N
XLogP4.01
TPSA100.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[[9-butan-2-yl-6-(pyridin-3-ylmethylamino)purin-2-yl]amino]-2-methylpropan-2-ol;ethane 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-N-[(3R)-2-methylpentan-3-yl]-9-propan-2-yl-6-N-(pyridin-3-ylmethyl)purine-2,6-diamine
CID 91472245
(3S,4S)-4-[[9-propan-2-yl-6-(pyridin-3-ylmethylamino)purin-2-yl]amino]hexan-3-ol
CID 16718284
(3R,4S)-2-methyl-4-[[9-propan-2-yl-6-(pyridin-3-ylmethylamino)purin-2-yl]amino]hexan-3-ol
CID 16718335
6-N-[2-(4-methoxyphenyl)ethyl]-9-propan-2-yl-2-N-(pyridin-3-ylmethyl)purine-2,6-diamine
CID 117080623
9-propan-2-yl-2-N-(pyridin-3-ylmethyl)purine-2,6-diamine
CID 117088690
2-[[9-methyl-6-(pyridin-3-ylmethylamino)purin-2-yl]amino]butan-1-ol
CID 78073451
9-propan-2-yl-6-N-(pyridin-3-ylmethyl)-2-N-quinolin-6-ylpurine-2,6-diamine
CID 117084811
6-N-(2-morpholin-4-ylethyl)-9-propan-2-yl-2-N-(pyridin-3-ylmethyl)purine-2,6-diamine
CID 117080592
2-N-[(1R,2S)-2-aminocyclohexyl]-9-propan-2-yl-6-N-(pyridin-3-ylmethyl)purine-2,6-diamine
CID 59095048
(2S)-3-[[9-propan-2-yl-6-[(4-pyridin-3-ylphenyl)methylamino]purin-2-yl]amino]propane-1,2-diol
CID 46912867
2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;ethane
CID 145002763
6-N-(1,3-benzodioxol-5-yl)-9-propan-2-yl-2-N-(pyridin-3-ylmethyl)purine-2,6-diamine
CID 117080377

Frequently Asked Questions

What is the IUPAC name of 1-[[9-butan-2-yl-6-(pyridin-3-ylmethylamino)purin-2-yl]amino]-2-methylpropan-2-ol;ethane?
The IUPAC name of 1-[[9-butan-2-yl-6-(pyridin-3-ylmethylamino)purin-2-yl]amino]-2-methylpropan-2-ol;ethane (CID 142862962) is 1-[[9-butan-2-yl-6-(pyridin-3-ylmethylamino)purin-2-yl]amino]-2-methylpropan-2-ol;ethane.
What is the SMILES notation for 1-[[9-butan-2-yl-6-(pyridin-3-ylmethylamino)purin-2-yl]amino]-2-methylpropan-2-ol;ethane?
The canonical SMILES for 1-[[9-butan-2-yl-6-(pyridin-3-ylmethylamino)purin-2-yl]amino]-2-methylpropan-2-ol;ethane is CC.CCC(C)n1cnc2c(NCc3cccnc3)nc(NCC(C)(C)O)nc21.
What is the InChIKey of 1-[[9-butan-2-yl-6-(pyridin-3-ylmethylamino)purin-2-yl]amino]-2-methylpropan-2-ol;ethane?
The InChIKey is JIFQTSSFNVAPNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N7O.C2H6/c1-5-13(2)26-12-23-15-16(21-10-14-7-6-8-20-9-14)24-18(25-17(15)26)22-11-19(3,4)27;1-2/h6-9,12-13,27H,5,10-11H2,1-4H3,(H2,21,22,24,25);1-2H3.
What are the key properties of 1-[[9-butan-2-yl-6-(pyridin-3-ylmethylamino)purin-2-yl]amino]-2-methylpropan-2-ol;ethane?
1-[[9-butan-2-yl-6-(pyridin-3-ylmethylamino)purin-2-yl]amino]-2-methylpropan-2-ol;ethane has a molecular weight of 399.54 g/mol, XLogP of 4.01, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[9-butan-2-yl-6-(pyridin-3-ylmethylamino)purin-2-yl]amino]-2-methylpropan-2-ol;ethane is sourced from PubChem (CID 142862962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).