4-[2-(cyclobutylamino)-8-[(2,6-difluorocyclohexa-1,3-dien-1-yl)amino]-7,8-dihydropurin-9-yl]cyclohexan-1-ol

C21H28F2N6O — CID 71159274

IUPAC4-[2-(cyclobutylamino)-8-[(2,6-difluorocyclohexa-1,3-dien-1-yl)amino]-7,8-dihydropurin-9-yl]cyclohexan-1-ol
SMILESOC1CCC(N2c3nc(NC4CCC4)ncc3NC2NC2=C(F)C=CCC2F)CC1
InChIInChI=1S/C21H28F2N6O/c22-15-5-2-6-16(23)18(15)27-21-26-17-11-24-20(25-12-3-1-4-12)28-19(17)29(21)13-7-9-14(30)10-8-13/h2,5,11-14,16,21,26-27,30H,1,3-4,6-10H2,(H,24,25,28)
InChIKeyIXBWNMNWATZTRW-UHFFFAOYSA-N
MW418.49 g/mol
LogP3.33
Rot. Bonds5

About 4-[2-(cyclobutylamino)-8-[(2,6-difluorocyclohexa-1,3-dien-1-yl)amino]-7,8-dihydropurin-9-yl]cyclohexan-1-ol

4-[2-(cyclobutylamino)-8-[(2,6-difluorocyclohexa-1,3-dien-1-yl)amino]-7,8-dihydropurin-9-yl]cyclohexan-1-ol (PubChem CID 71159274) has the molecular formula C21H28F2N6O and a molecular weight of 418.49 g/mol. Its IUPAC name is 4-[2-(cyclobutylamino)-8-[(2,6-difluorocyclohexa-1,3-dien-1-yl)amino]-7,8-dihydropurin-9-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[2-(cyclobutylamino)-8-[(2,6-difluorocyclohexa-1,3-dien-1-yl)amino]-7,8-dihydropurin-9-yl]cyclohexan-1-ol
PubChem CID71159274
Molecular FormulaC21H28F2N6O
Molecular Weight418.49 g/mol
Exact Mass418.23
IUPAC Name4-[2-(cyclobutylamino)-8-[(2,6-difluorocyclohexa-1,3-dien-1-yl)amino]-7,8-dihydropurin-9-yl]cyclohexan-1-ol
SMILESOC1CCC(N2c3nc(NC4CCC4)ncc3NC2NC2=C(F)C=CCC2F)CC1
InChIInChI=1S/C21H28F2N6O/c22-15-5-2-6-16(23)18(15)27-21-26-17-11-24-20(25-12-3-1-4-12)28-19(17)29(21)13-7-9-14(30)10-8-13/h2,5,11-14,16,21,26-27,30H,1,3-4,6-10H2,(H,24,25,28)
InChIKeyIXBWNMNWATZTRW-UHFFFAOYSA-N
XLogP3.33
TPSA85.34 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 53.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 4-[2-(cyclobutylamino)-8-[(2,6-difluorocyclohexa-1,3-dien-1-yl)amino]-7,8-dihydropurin-9-yl]cyclohexan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-(cyclobutylamino)-8-[(2,6-difluorocyclohexa-1,3-dien-1-yl)amino]-7,8-dihydropurin-9-yl]cyclohexan-1-ol?
The IUPAC name of 4-[2-(cyclobutylamino)-8-[(2,6-difluorocyclohexa-1,3-dien-1-yl)amino]-7,8-dihydropurin-9-yl]cyclohexan-1-ol (CID 71159274) is 4-[2-(cyclobutylamino)-8-[(2,6-difluorocyclohexa-1,3-dien-1-yl)amino]-7,8-dihydropurin-9-yl]cyclohexan-1-ol.
What is the SMILES notation for 4-[2-(cyclobutylamino)-8-[(2,6-difluorocyclohexa-1,3-dien-1-yl)amino]-7,8-dihydropurin-9-yl]cyclohexan-1-ol?
The canonical SMILES for 4-[2-(cyclobutylamino)-8-[(2,6-difluorocyclohexa-1,3-dien-1-yl)amino]-7,8-dihydropurin-9-yl]cyclohexan-1-ol is OC1CCC(N2c3nc(NC4CCC4)ncc3NC2NC2=C(F)C=CCC2F)CC1.
What is the InChIKey of 4-[2-(cyclobutylamino)-8-[(2,6-difluorocyclohexa-1,3-dien-1-yl)amino]-7,8-dihydropurin-9-yl]cyclohexan-1-ol?
The InChIKey is IXBWNMNWATZTRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F2N6O/c22-15-5-2-6-16(23)18(15)27-21-26-17-11-24-20(25-12-3-1-4-12)28-19(17)29(21)13-7-9-14(30)10-8-13/h2,5,11-14,16,21,26-27,30H,1,3-4,6-10H2,(H,24,25,28).
What are the key properties of 4-[2-(cyclobutylamino)-8-[(2,6-difluorocyclohexa-1,3-dien-1-yl)amino]-7,8-dihydropurin-9-yl]cyclohexan-1-ol?
4-[2-(cyclobutylamino)-8-[(2,6-difluorocyclohexa-1,3-dien-1-yl)amino]-7,8-dihydropurin-9-yl]cyclohexan-1-ol has a molecular weight of 418.49 g/mol, XLogP of 3.33, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(cyclobutylamino)-8-[(2,6-difluorocyclohexa-1,3-dien-1-yl)amino]-7,8-dihydropurin-9-yl]cyclohexan-1-ol is sourced from PubChem (CID 71159274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).