2-[[6-(benzhydrylamino)-9-methylpurin-2-yl]amino]butan-1-ol

C23H26N6O — CID 78076011

IUPAC2-[[6-(benzhydrylamino)-9-methylpurin-2-yl]amino]butan-1-ol
SMILESCCC(CO)Nc1nc(NC(c2ccccc2)c2ccccc2)c2ncn(C)c2n1
InChIInChI=1S/C23H26N6O/c1-3-18(14-30)25-23-27-21(20-22(28-23)29(2)15-24-20)26-19(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,15,18-19,30H,3,14H2,1-2H3,(H2,25,26,27,28)
InChIKeyRREBYOHOPJKCPN-UHFFFAOYSA-N
MW402.50 g/mol
LogP3.75
Rot. Bonds8

About 2-[[6-(benzhydrylamino)-9-methylpurin-2-yl]amino]butan-1-ol

2-[[6-(benzhydrylamino)-9-methylpurin-2-yl]amino]butan-1-ol (PubChem CID 78076011) has the molecular formula C23H26N6O and a molecular weight of 402.50 g/mol. Its IUPAC name is 2-[[6-(benzhydrylamino)-9-methylpurin-2-yl]amino]butan-1-ol.

Molecular Properties

Compound Name2-[[6-(benzhydrylamino)-9-methylpurin-2-yl]amino]butan-1-ol
PubChem CID78076011
Molecular FormulaC23H26N6O
Molecular Weight402.50 g/mol
Exact Mass402.22
IUPAC Name2-[[6-(benzhydrylamino)-9-methylpurin-2-yl]amino]butan-1-ol
SMILESCCC(CO)Nc1nc(NC(c2ccccc2)c2ccccc2)c2ncn(C)c2n1
InChIInChI=1S/C23H26N6O/c1-3-18(14-30)25-23-27-21(20-22(28-23)29(2)15-24-20)26-19(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,15,18-19,30H,3,14H2,1-2H3,(H2,25,26,27,28)
InChIKeyRREBYOHOPJKCPN-UHFFFAOYSA-N
XLogP3.75
TPSA87.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[9-methyl-6-(pyridin-3-ylmethylamino)purin-2-yl]amino]butan-1-ol
CID 78073451
(2R)-2-[[6-[cyclopropyl(methyl)amino]-9-methylpurin-2-yl]amino]butan-1-ol
CID 118977540
2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;ethane
CID 145002763
N-[(1S,2R,3S,4R)-4-[6-(benzhydrylamino)-2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
CID 11498202
(2R)-2-[[6-(benzylamino)-9-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)purin-2-yl]amino]butan-1-ol
CID 171713810
(2R)-2-[[6-[(5-methylthiophen-2-yl)methylamino]-9-propylpurin-2-yl]amino]butan-1-ol
CID 71463101
(2R)-2-[[9-ethyl-6-(3-methoxyanilino)purin-2-yl]amino]butan-1-ol
CID 21039974
3-[[6-[(2-aminophenyl)methylamino]-9-methylpurin-2-yl]amino]pentan-2-ol
CID 67002790
(2R)-2-[[6-(3-nitrosoanilino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol
CID 89135575
4-[[[2-(1-hydroxybutan-2-ylamino)-9-propan-2-ylpurin-6-yl]amino]methyl]benzene-1,2-diol
CID 10200164
2-[[6-[(2-amino-3-chlorophenyl)methylamino]-9-methylpurin-2-yl]amino]-3-methylbutan-1-ol
CID 67002572
2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]-3-sulfanylpropan-1-ol;ethane;methane
CID 164926363

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(benzhydrylamino)-9-methylpurin-2-yl]amino]butan-1-ol?
The IUPAC name of 2-[[6-(benzhydrylamino)-9-methylpurin-2-yl]amino]butan-1-ol (CID 78076011) is 2-[[6-(benzhydrylamino)-9-methylpurin-2-yl]amino]butan-1-ol.
What is the SMILES notation for 2-[[6-(benzhydrylamino)-9-methylpurin-2-yl]amino]butan-1-ol?
The canonical SMILES for 2-[[6-(benzhydrylamino)-9-methylpurin-2-yl]amino]butan-1-ol is CCC(CO)Nc1nc(NC(c2ccccc2)c2ccccc2)c2ncn(C)c2n1.
What is the InChIKey of 2-[[6-(benzhydrylamino)-9-methylpurin-2-yl]amino]butan-1-ol?
The InChIKey is RREBYOHOPJKCPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O/c1-3-18(14-30)25-23-27-21(20-22(28-23)29(2)15-24-20)26-19(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,15,18-19,30H,3,14H2,1-2H3,(H2,25,26,27,28).
What are the key properties of 2-[[6-(benzhydrylamino)-9-methylpurin-2-yl]amino]butan-1-ol?
2-[[6-(benzhydrylamino)-9-methylpurin-2-yl]amino]butan-1-ol has a molecular weight of 402.50 g/mol, XLogP of 3.75, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(benzhydrylamino)-9-methylpurin-2-yl]amino]butan-1-ol is sourced from PubChem (CID 78076011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).