4-[9-Ethyl-6-(3-methoxy-phenylamino)-9H-purin-2-ylamino]-cyclohexanol

C20H26N6O2 — CID 21988261

IUPAC4-[[9-ethyl-6-(3-methoxyanilino)purin-2-yl]amino]cyclohexan-1-ol
SMILESCCN1C=NC2=C(N=C(N=C21)NC3CCC(CC3)O)NC4=CC(=CC=C4)OC
InChIInChI=1S/C20H26N6O2/c1-3-26-12-21-17-18(22-14-5-4-6-16(11-14)28-2)24-20(25-19(17)26)23-13-7-9-15(27)10-8-13/h4-6,11-13,15,27H,3,7-10H2,1-2H3,(H2,22,23,24,25)
InChIKeyWIQAYDNWTUCRTM-UHFFFAOYSA-N
MW382.50 g/mol
LogP3.20
Rot. Bonds6

About 4-[9-Ethyl-6-(3-methoxy-phenylamino)-9H-purin-2-ylamino]-cyclohexanol

4-[9-Ethyl-6-(3-methoxy-phenylamino)-9H-purin-2-ylamino]-cyclohexanol (PubChem CID 21988261) has the molecular formula C20H26N6O2 and a molecular weight of 382.50 g/mol. Its IUPAC name is 4-[[9-ethyl-6-(3-methoxyanilino)purin-2-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[9-Ethyl-6-(3-methoxy-phenylamino)-9H-purin-2-ylamino]-cyclohexanol
PubChem CID21988261
Molecular FormulaC20H26N6O2
Molecular Weight382.50 g/mol
Exact Mass382.21
IUPAC Name4-[[9-ethyl-6-(3-methoxyanilino)purin-2-yl]amino]cyclohexan-1-ol
SMILESCCN1C=NC2=C(N=C(N=C21)NC3CCC(CC3)O)NC4=CC(=CC=C4)OC
InChIInChI=1S/C20H26N6O2/c1-3-26-12-21-17-18(22-14-5-4-6-16(11-14)28-2)24-20(25-19(17)26)23-13-7-9-15(27)10-8-13/h4-6,11-13,15,27H,3,7-10H2,1-2H3,(H2,22,23,24,25)
InChIKeyWIQAYDNWTUCRTM-UHFFFAOYSA-N
XLogP3.20
TPSA97.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity489

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[9-Ethyl-6-(3-methoxy-phenylamino)-9H-purin-2-ylamino]-cyclohexanol?
The IUPAC name of 4-[9-Ethyl-6-(3-methoxy-phenylamino)-9H-purin-2-ylamino]-cyclohexanol (CID 21988261) is 4-[[9-ethyl-6-(3-methoxyanilino)purin-2-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for 4-[9-Ethyl-6-(3-methoxy-phenylamino)-9H-purin-2-ylamino]-cyclohexanol?
The canonical SMILES for 4-[9-Ethyl-6-(3-methoxy-phenylamino)-9H-purin-2-ylamino]-cyclohexanol is CCN1C=NC2=C(N=C(N=C21)NC3CCC(CC3)O)NC4=CC(=CC=C4)OC.
What is the InChIKey of 4-[9-Ethyl-6-(3-methoxy-phenylamino)-9H-purin-2-ylamino]-cyclohexanol?
The InChIKey is WIQAYDNWTUCRTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O2/c1-3-26-12-21-17-18(22-14-5-4-6-16(11-14)28-2)24-20(25-19(17)26)23-13-7-9-15(27)10-8-13/h4-6,11-13,15,27H,3,7-10H2,1-2H3,(H2,22,23,24,25).
What are the key properties of 4-[9-Ethyl-6-(3-methoxy-phenylamino)-9H-purin-2-ylamino]-cyclohexanol?
4-[9-Ethyl-6-(3-methoxy-phenylamino)-9H-purin-2-ylamino]-cyclohexanol has a molecular weight of 382.50 g/mol, XLogP of 3.20, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9-Ethyl-6-(3-methoxy-phenylamino)-9H-purin-2-ylamino]-cyclohexanol is sourced from PubChem (CID 21988261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).