4-[4-imino-9-(2-phenylethyl)-5,6,7,8-tetrahydropyrimido[4,5-b]indol-3-yl]cyclohexan-1-ol

C24H30N4O — CID 56928018

IUPAC4-[4-imino-9-(2-phenylethyl)-5,6,7,8-tetrahydropyrimido[4,5-b]indol-3-yl]cyclohexan-1-ol
SMILES[H]/N=c1\c2c3c(n(CCc4ccccc4)c2ncn1C1CCC(O)CC1)CCCC3
InChIInChI=1S/C24H30N4O/c25-23-22-20-8-4-5-9-21(20)27(15-14-17-6-2-1-3-7-17)24(22)26-16-28(23)18-10-12-19(29)13-11-18/h1-3,6-7,16,18-19,25,29H,4-5,8-15H2/b25-23+
InChIKeyQJADYMCOGDCNKF-WJTDDFOZSA-N
MW390.53 g/mol
LogP3.91
Rot. Bonds4

About 4-[4-imino-9-(2-phenylethyl)-5,6,7,8-tetrahydropyrimido[4,5-b]indol-3-yl]cyclohexan-1-ol

4-[4-imino-9-(2-phenylethyl)-5,6,7,8-tetrahydropyrimido[4,5-b]indol-3-yl]cyclohexan-1-ol (PubChem CID 56928018) has the molecular formula C24H30N4O and a molecular weight of 390.53 g/mol. Its IUPAC name is 4-[4-imino-9-(2-phenylethyl)-5,6,7,8-tetrahydropyrimido[4,5-b]indol-3-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[4-imino-9-(2-phenylethyl)-5,6,7,8-tetrahydropyrimido[4,5-b]indol-3-yl]cyclohexan-1-ol
PubChem CID56928018
Molecular FormulaC24H30N4O
Molecular Weight390.53 g/mol
Exact Mass390.24
IUPAC Name4-[4-imino-9-(2-phenylethyl)-5,6,7,8-tetrahydropyrimido[4,5-b]indol-3-yl]cyclohexan-1-ol
SMILES[H]/N=c1\c2c3c(n(CCc4ccccc4)c2ncn1C1CCC(O)CC1)CCCC3
InChIInChI=1S/C24H30N4O/c25-23-22-20-8-4-5-9-21(20)27(15-14-17-6-2-1-3-7-17)24(22)26-16-28(23)18-10-12-19(29)13-11-18/h1-3,6-7,16,18-19,25,29H,4-5,8-15H2/b25-23+
InChIKeyQJADYMCOGDCNKF-WJTDDFOZSA-N
XLogP3.91
TPSA66.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[4-imino-9-(2-phenylethyl)-5,6,7,8-tetrahydropyrimido[4,5-b]indol-3-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

Related Compounds

7-benzyl-3-cyclohexyl-5,6-bis(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-imine
CID 138739569
2-[4-imino-5,6-diphenyl-7-(2-phenylethyl)pyrrolo[2,3-d]pyrimidin-3-yl]ethanol
CID 50985820
3-(aminomethyl)-1-(2-phenylethyl)-4,5,6,7-tetrahydroindazol-4-ol
CID 82591186
1-(1,1-dioxothiolan-3-yl)-N-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 17015956
cis-(1S,2R)-2-[[7-[2-(3,3-dimethylcyclopenta-1,4-dien-1-yl)ethyl]-4-imino-5,6-diphenylpyrrolo[2,3-d]pyrimidin-3-yl]methyl]cyclohexan-1-ol
CID 135279281
N-methyl-8-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-amine
CID 62740307
3,7-bis(cyclohexylmethyl)-5,6-diphenylpyrrolo[2,3-d]pyrimidin-4-imine
CID 138739496
(5R)-5-(4-hydroxypiperidin-1-yl)-N-methyl-1-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 26144826
N-(4-hydroxycyclohexyl)-2-[3-methyl-5-oxo-4-(2-phenylethyl)-1,2,4-triazol-1-yl]acetamide
CID 70736244
2-phenyl-1-(3-phenylpropyl)-5,6,7,8-tetrahydroquinazoline-4-thione
CID 992621
(4-hydroxypiperidin-1-yl)-[1-(2-phenylethyl)-5-(3-phenylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methanone
CID 26215389
ethyl 2-[[6-imino-2-oxo-7-(2-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18821712

Frequently Asked Questions

What is the IUPAC name of 4-[4-imino-9-(2-phenylethyl)-5,6,7,8-tetrahydropyrimido[4,5-b]indol-3-yl]cyclohexan-1-ol?
The IUPAC name of 4-[4-imino-9-(2-phenylethyl)-5,6,7,8-tetrahydropyrimido[4,5-b]indol-3-yl]cyclohexan-1-ol (CID 56928018) is 4-[4-imino-9-(2-phenylethyl)-5,6,7,8-tetrahydropyrimido[4,5-b]indol-3-yl]cyclohexan-1-ol.
What is the SMILES notation for 4-[4-imino-9-(2-phenylethyl)-5,6,7,8-tetrahydropyrimido[4,5-b]indol-3-yl]cyclohexan-1-ol?
The canonical SMILES for 4-[4-imino-9-(2-phenylethyl)-5,6,7,8-tetrahydropyrimido[4,5-b]indol-3-yl]cyclohexan-1-ol is [H]/N=c1\c2c3c(n(CCc4ccccc4)c2ncn1C1CCC(O)CC1)CCCC3.
What is the InChIKey of 4-[4-imino-9-(2-phenylethyl)-5,6,7,8-tetrahydropyrimido[4,5-b]indol-3-yl]cyclohexan-1-ol?
The InChIKey is QJADYMCOGDCNKF-WJTDDFOZSA-N. The full InChI is InChI=1S/C24H30N4O/c25-23-22-20-8-4-5-9-21(20)27(15-14-17-6-2-1-3-7-17)24(22)26-16-28(23)18-10-12-19(29)13-11-18/h1-3,6-7,16,18-19,25,29H,4-5,8-15H2/b25-23+.
What are the key properties of 4-[4-imino-9-(2-phenylethyl)-5,6,7,8-tetrahydropyrimido[4,5-b]indol-3-yl]cyclohexan-1-ol?
4-[4-imino-9-(2-phenylethyl)-5,6,7,8-tetrahydropyrimido[4,5-b]indol-3-yl]cyclohexan-1-ol has a molecular weight of 390.53 g/mol, XLogP of 3.91, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-imino-9-(2-phenylethyl)-5,6,7,8-tetrahydropyrimido[4,5-b]indol-3-yl]cyclohexan-1-ol is sourced from PubChem (CID 56928018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).