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

C21H32N6O — CID 145002763

IUPAC2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;ethane
SMILESCC.CCC(CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1
InChIInChI=1S/C19H26N6O.C2H6/c1-4-15(11-26)22-19-23-17(20-10-14-8-6-5-7-9-14)16-18(24-19)25(12-21-16)13(2)3;1-2/h5-9,12-13,15,26H,4,10-11H2,1-3H3,(H2,20,22,23,24);1-2H3
InChIKeyQJGGTMKOMPLETA-UHFFFAOYSA-N
MW384.53 g/mol
LogP4.23
Rot. Bonds8

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

2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;ethane (PubChem CID 145002763) has the molecular formula C21H32N6O and a molecular weight of 384.53 g/mol. Its IUPAC name is 2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;ethane.

Molecular Properties

Compound Name2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;ethane
PubChem CID145002763
Molecular FormulaC21H32N6O
Molecular Weight384.53 g/mol
Exact Mass384.26
IUPAC Name2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;ethane
SMILESCC.CCC(CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1
InChIInChI=1S/C19H26N6O.C2H6/c1-4-15(11-26)22-19-23-17(20-10-14-8-6-5-7-9-14)16-18(24-19)25(12-21-16)13(2)3;1-2/h5-9,12-13,15,26H,4,10-11H2,1-3H3,(H2,20,22,23,24);1-2H3
InChIKeyQJGGTMKOMPLETA-UHFFFAOYSA-N
XLogP4.23
TPSA87.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.53
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]-3-sulfanylpropan-1-ol;ethane;methane
CID 164926363
(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
(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
(2R)-4-methyl-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]pentan-1-ol
CID 166148304
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
2-[[9-methyl-6-(pyridin-3-ylmethylamino)purin-2-yl]amino]butan-1-ol
CID 78073451
2-[[6-(1-adamantylmethylamino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol
CID 140906916
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
N,N-diethylbenzamide;[2-(diethylcarbamoyl)phenyl]boronic acid;N,N-diethyl-2-[4-[[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenyl]benzamide;palladium;tetrakis(triphenylphosphane)
CID 158476569

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;ethane?
The IUPAC name of 2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;ethane (CID 145002763) is 2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;ethane.
What is the SMILES notation for 2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;ethane?
The canonical SMILES for 2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;ethane is CC.CCC(CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1.
What is the InChIKey of 2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;ethane?
The InChIKey is QJGGTMKOMPLETA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O.C2H6/c1-4-15(11-26)22-19-23-17(20-10-14-8-6-5-7-9-14)16-18(24-19)25(12-21-16)13(2)3;1-2/h5-9,12-13,15,26H,4,10-11H2,1-3H3,(H2,20,22,23,24);1-2H3.
What are the key properties of 2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;ethane?
2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;ethane has a molecular weight of 384.53 g/mol, XLogP of 4.23, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;ethane is sourced from PubChem (CID 145002763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).