(2R)-2-[[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol

C18H23ClN6O — CID 16746116

IUPAC(2R)-2-[[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol
SMILESCC[C@H](CO)Nc1nc(Nc2cccc(Cl)c2)c2ncn(C(C)C)c2n1
InChIInChI=1S/C18H23ClN6O/c1-4-13(9-26)22-18-23-16(21-14-7-5-6-12(19)8-14)15-17(24-18)25(10-20-15)11(2)3/h5-8,10-11,13,26H,4,9H2,1-3H3,(H2,21,22,23,24)/t13-/m1/s1
InChIKeyPLSQJQBMTUJOLL-CYBMUJFWSA-N
MW374.88 g/mol
LogP3.99
Rot. Bonds7

About (2R)-2-[[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol

(2R)-2-[[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol (PubChem CID 16746116) has the molecular formula C18H23ClN6O and a molecular weight of 374.88 g/mol. Its IUPAC name is (2R)-2-[[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol.

Molecular Properties

Compound Name(2R)-2-[[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol
PubChem CID16746116
Molecular FormulaC18H23ClN6O
Molecular Weight374.88 g/mol
Exact Mass374.16
IUPAC Name(2R)-2-[[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol
SMILESCC[C@H](CO)Nc1nc(Nc2cccc(Cl)c2)c2ncn(C(C)C)c2n1
InChIInChI=1S/C18H23ClN6O/c1-4-13(9-26)22-18-23-16(21-14-7-5-6-12(19)8-14)15-17(24-18)25(10-20-15)11(2)3/h5-8,10-11,13,26H,4,9H2,1-3H3,(H2,21,22,23,24)/t13-/m1/s1
InChIKeyPLSQJQBMTUJOLL-CYBMUJFWSA-N
XLogP3.99
TPSA87.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.88
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2R)-2-[[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol with MolForge

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Related Compounds

Roscovitine
CID 160355
Olomoucine
CID 4592
Purvalanol A
CID 456214
2-({6-[(3-Chlorophenyl)amino]-9-isopropyl-9H-purin-2-yl}amino)ethanol
CID 2856
Cgp74514A
CID 2794188
2-(1-Ethyl-2-hydroxyethylamino)-6-benzylamino-9-isopropylpurine
CID 5097
(2S)-2-({6-[(3-Amino-5-chlorophenyl)amino]-9-isopropyl-9H-purin-2-yl}amino)-3-methyl-1-butanol
CID 6914609
Bohemine
CID 2422
2-((6-(benzylamino)-9-(propan-2-yl)-9H-purin-2-yl)amino)ethan-1-ol
CID 6610355
N2-[(1R,2S)-2-Aminocyclohexyl]-N6-(3-chlorophenyl)-9-ethyl-9H-purine-2,6-diamine
CID 5327151
2,6,9-Trisubstituted purine deriv. 18
CID 6538923
(2R)-2-{[6-(benzylamino)-9-(propan-2-yl)-9H-purin-2-yl]amino}propan-1-ol
CID 6538924

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol?
The IUPAC name of (2R)-2-[[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol (CID 16746116) is (2R)-2-[[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol.
What is the SMILES notation for (2R)-2-[[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol?
The canonical SMILES for (2R)-2-[[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol is CC[C@H](CO)Nc1nc(Nc2cccc(Cl)c2)c2ncn(C(C)C)c2n1.
What is the InChIKey of (2R)-2-[[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol?
The InChIKey is PLSQJQBMTUJOLL-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H23ClN6O/c1-4-13(9-26)22-18-23-16(21-14-7-5-6-12(19)8-14)15-17(24-18)25(10-20-15)11(2)3/h5-8,10-11,13,26H,4,9H2,1-3H3,(H2,21,22,23,24)/t13-/m1/s1.
What are the key properties of (2R)-2-[[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol?
(2R)-2-[[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol has a molecular weight of 374.88 g/mol, XLogP of 3.99, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol is sourced from PubChem (CID 16746116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).