3,5-dichloro-4-[[2-[[(2S)-1-hydroxypropan-2-yl]amino]-7H-purin-8-yl]amino]benzonitrile

C15H13Cl2N7O — CID 146587064

IUPAC3,5-dichloro-4-[[2-[[(2S)-1-hydroxypropan-2-yl]amino]-7H-purin-8-yl]amino]benzonitrile
SMILESC[C@@H](CO)Nc1ncc2[nH]c(Nc3c(Cl)cc(C#N)cc3Cl)nc2n1
InChIInChI=1S/C15H13Cl2N7O/c1-7(6-25)20-14-19-5-11-13(23-14)24-15(21-11)22-12-9(16)2-8(4-18)3-10(12)17/h2-3,5,7,25H,6H2,1H3,(H3,19,20,21,22,23,24)/t7-/m0/s1
InChIKeyWOEOBOPERHVRRP-ZETCQYMHSA-N
MW378.22 g/mol
LogP3.07
Rot. Bonds5

About 3,5-dichloro-4-[[2-[[(2S)-1-hydroxypropan-2-yl]amino]-7H-purin-8-yl]amino]benzonitrile

3,5-dichloro-4-[[2-[[(2S)-1-hydroxypropan-2-yl]amino]-7H-purin-8-yl]amino]benzonitrile (PubChem CID 146587064) has the molecular formula C15H13Cl2N7O and a molecular weight of 378.22 g/mol. Its IUPAC name is 3,5-dichloro-4-[[2-[[(2S)-1-hydroxypropan-2-yl]amino]-7H-purin-8-yl]amino]benzonitrile.

Molecular Properties

Compound Name3,5-dichloro-4-[[2-[[(2S)-1-hydroxypropan-2-yl]amino]-7H-purin-8-yl]amino]benzonitrile
PubChem CID146587064
Molecular FormulaC15H13Cl2N7O
Molecular Weight378.22 g/mol
Exact Mass377.06
IUPAC Name3,5-dichloro-4-[[2-[[(2S)-1-hydroxypropan-2-yl]amino]-7H-purin-8-yl]amino]benzonitrile
SMILESC[C@@H](CO)Nc1ncc2[nH]c(Nc3c(Cl)cc(C#N)cc3Cl)nc2n1
InChIInChI=1S/C15H13Cl2N7O/c1-7(6-25)20-14-19-5-11-13(23-14)24-15(21-11)22-12-9(16)2-8(4-18)3-10(12)17/h2-3,5,7,25H,6H2,1H3,(H3,19,20,21,22,23,24)/t7-/m0/s1
InChIKeyWOEOBOPERHVRRP-ZETCQYMHSA-N
XLogP3.07
TPSA122.54 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.22
LogP ≤ 53.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 3,5-dichloro-4-[[2-[[(2S)-1-hydroxypropan-2-yl]amino]-7H-purin-8-yl]amino]benzonitrile 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

3,5-dichloro-4-[4-[[6-(methylamino)pyrimidin-4-yl]amino]-1H-imidazo[4,5-c]pyridin-2-yl]benzonitrile
CID 137635710
(2s)-N-(3,5-Dichlorobenzyl)-N'-(1h-Imidazo[4,5-B]pyridin-2-Yl)-2-Methylpropane-1,3-Diamine
CID 118988354
4-[8-(2-chloro-4-cyano-6-fluoroanilino)-2-[[(2S)-1-hydroxypropan-2-yl]amino]purin-9-yl]cyclohexane-1-carboxamide
CID 121253788
4-[8-(2-Chloro-4-cyano-6-fluoroanilino)-2-(1-hydroxypropan-2-ylamino)purin-9-yl]cyclohexane-1-carboxamide
CID 121253789
4-[8-(2-chloro-4-cyano-6-fluoroanilino)-2-[[(2S)-1-hydroxybutan-2-yl]amino]purin-9-yl]cyclohexane-1-carboxamide
CID 121253835
4-[8-(2-Chloro-4-cyano-6-fluoroanilino)-2-(1-hydroxybutan-2-ylamino)purin-9-yl]cyclohexane-1-carboxamide
CID 121253838
4-[8-(2-chloro-4-cyano-6-fluoroanilino)-2-[[(2S)-1-hydroxypropan-2-yl]amino]purin-9-yl]-1-methylcyclohexane-1-carboxamide
CID 121254235
4-[8-(2-Chloro-4-cyano-6-fluoroanilino)-2-(1-hydroxypropan-2-ylamino)purin-9-yl]-1-methylcyclohexane-1-carboxamide
CID 121254238
4-[8-(2,6-dichloro-4-cyanoanilino)-2-[[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl]amino]purin-9-yl]cyclohexane-1-carboxamide
CID 121254558
4-[8-(2,6-Dichloro-4-cyanoanilino)-2-[(1,1,1-trifluoro-3-hydroxypropan-2-yl)amino]purin-9-yl]cyclohexane-1-carboxamide
CID 121254559
(2S)-2-[[8-(2,4-dichloro-6-fluoroanilino)-9-methylpurin-2-yl]amino]propan-1-ol
CID 126598206
(4S)-4-[8-(2-chloro-4-cyano-6-fluoroanilino)-2-[[(2S)-1-hydroxypropan-2-yl]amino]purin-9-yl]heptanamide
CID 126598427

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-[[2-[[(2S)-1-hydroxypropan-2-yl]amino]-7H-purin-8-yl]amino]benzonitrile?
The IUPAC name of 3,5-dichloro-4-[[2-[[(2S)-1-hydroxypropan-2-yl]amino]-7H-purin-8-yl]amino]benzonitrile (CID 146587064) is 3,5-dichloro-4-[[2-[[(2S)-1-hydroxypropan-2-yl]amino]-7H-purin-8-yl]amino]benzonitrile.
What is the SMILES notation for 3,5-dichloro-4-[[2-[[(2S)-1-hydroxypropan-2-yl]amino]-7H-purin-8-yl]amino]benzonitrile?
The canonical SMILES for 3,5-dichloro-4-[[2-[[(2S)-1-hydroxypropan-2-yl]amino]-7H-purin-8-yl]amino]benzonitrile is C[C@@H](CO)Nc1ncc2[nH]c(Nc3c(Cl)cc(C#N)cc3Cl)nc2n1.
What is the InChIKey of 3,5-dichloro-4-[[2-[[(2S)-1-hydroxypropan-2-yl]amino]-7H-purin-8-yl]amino]benzonitrile?
The InChIKey is WOEOBOPERHVRRP-ZETCQYMHSA-N. The full InChI is InChI=1S/C15H13Cl2N7O/c1-7(6-25)20-14-19-5-11-13(23-14)24-15(21-11)22-12-9(16)2-8(4-18)3-10(12)17/h2-3,5,7,25H,6H2,1H3,(H3,19,20,21,22,23,24)/t7-/m0/s1.
What are the key properties of 3,5-dichloro-4-[[2-[[(2S)-1-hydroxypropan-2-yl]amino]-7H-purin-8-yl]amino]benzonitrile?
3,5-dichloro-4-[[2-[[(2S)-1-hydroxypropan-2-yl]amino]-7H-purin-8-yl]amino]benzonitrile has a molecular weight of 378.22 g/mol, XLogP of 3.07, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-[[2-[[(2S)-1-hydroxypropan-2-yl]amino]-7H-purin-8-yl]amino]benzonitrile is sourced from PubChem (CID 146587064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).