1-[2-[3-(1H-benzimidazol-2-yl)propylamino]pyrimidin-4-yl]pyrrolidin-3-ol

C18H22N6O — CID 50955735

IUPAC1-[2-[3-(1H-benzimidazol-2-yl)propylamino]pyrimidin-4-yl]pyrrolidin-3-ol
SMILESOC1CCN(c2ccnc(NCCCc3nc4ccccc4[nH]3)n2)C1
InChIInChI=1S/C18H22N6O/c25-13-8-11-24(12-13)17-7-10-20-18(23-17)19-9-3-6-16-21-14-4-1-2-5-15(14)22-16/h1-2,4-5,7,10,13,25H,3,6,8-9,11-12H2,(H,21,22)(H,19,20,23)
InChIKeyKWQFKYZLKORTTI-UHFFFAOYSA-N
MW338.41 g/mol
LogP1.97
Rot. Bonds6

About 1-[2-[3-(1H-benzimidazol-2-yl)propylamino]pyrimidin-4-yl]pyrrolidin-3-ol

1-[2-[3-(1H-benzimidazol-2-yl)propylamino]pyrimidin-4-yl]pyrrolidin-3-ol (PubChem CID 50955735) has the molecular formula C18H22N6O and a molecular weight of 338.41 g/mol. Its IUPAC name is 1-[2-[3-(1H-benzimidazol-2-yl)propylamino]pyrimidin-4-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name1-[2-[3-(1H-benzimidazol-2-yl)propylamino]pyrimidin-4-yl]pyrrolidin-3-ol
PubChem CID50955735
Molecular FormulaC18H22N6O
Molecular Weight338.41 g/mol
Exact Mass338.19
IUPAC Name1-[2-[3-(1H-benzimidazol-2-yl)propylamino]pyrimidin-4-yl]pyrrolidin-3-ol
SMILESOC1CCN(c2ccnc(NCCCc3nc4ccccc4[nH]3)n2)C1
InChIInChI=1S/C18H22N6O/c25-13-8-11-24(12-13)17-7-10-20-18(23-17)19-9-3-6-16-21-14-4-1-2-5-15(14)22-16/h1-2,4-5,7,10,13,25H,3,6,8-9,11-12H2,(H,21,22)(H,19,20,23)
InChIKeyKWQFKYZLKORTTI-UHFFFAOYSA-N
XLogP1.97
TPSA89.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[2-[3-(1H-benzimidazol-2-yl)propylamino]pyrimidin-4-yl]pyrrolidin-3-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

1-[2-[3-(2-ethoxyphenyl)propylamino]pyrimidin-4-yl]piperidin-3-ol
CID 135100300
N-[3-(1H-benzimidazol-2-yl)propyl]-6-(3-methylpiperidin-1-yl)pyrimidin-4-amine
CID 133359380
1-[2-[[3-(hydroxymethyl)phenyl]methylamino]pyrimidin-4-yl]pyrrolidin-3-ol
CID 134710523
N-[3-(1H-benzimidazol-2-yl)propyl]-2-methylpyrimidin-4-amine
CID 134713026
1-[2-(3-phenylpropylamino)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113193957
1-[2-[2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)ethylamino]pyrimidin-4-yl]pyrrolidin-3-ol
CID 50985155
N-[2-[[4-[(3S)-3-hydroxypyrrolidin-1-yl]pyrimidin-2-yl]amino]ethyl]pyridine-4-carboxamide
CID 95123015
N-[2-[[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]amino]ethyl]pyridine-4-carboxamide
CID 50955413
1-[2-(ethylamino)pyrimidin-4-yl]piperidin-3-ol
CID 53485967
1-[2-[methyl-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]amino]pyrimidin-4-yl]pyrrolidin-3-ol
CID 50951418
2-[7-(1H-benzimidazol-2-yl)heptyl]-1H-benzimidazole dichloride
CID 21205310
1-[2-[2-(diethylamino)ethylamino]pyrimidin-4-yl]piperidin-3-ol
CID 50955286

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(1H-benzimidazol-2-yl)propylamino]pyrimidin-4-yl]pyrrolidin-3-ol?
The IUPAC name of 1-[2-[3-(1H-benzimidazol-2-yl)propylamino]pyrimidin-4-yl]pyrrolidin-3-ol (CID 50955735) is 1-[2-[3-(1H-benzimidazol-2-yl)propylamino]pyrimidin-4-yl]pyrrolidin-3-ol.
What is the SMILES notation for 1-[2-[3-(1H-benzimidazol-2-yl)propylamino]pyrimidin-4-yl]pyrrolidin-3-ol?
The canonical SMILES for 1-[2-[3-(1H-benzimidazol-2-yl)propylamino]pyrimidin-4-yl]pyrrolidin-3-ol is OC1CCN(c2ccnc(NCCCc3nc4ccccc4[nH]3)n2)C1.
What is the InChIKey of 1-[2-[3-(1H-benzimidazol-2-yl)propylamino]pyrimidin-4-yl]pyrrolidin-3-ol?
The InChIKey is KWQFKYZLKORTTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O/c25-13-8-11-24(12-13)17-7-10-20-18(23-17)19-9-3-6-16-21-14-4-1-2-5-15(14)22-16/h1-2,4-5,7,10,13,25H,3,6,8-9,11-12H2,(H,21,22)(H,19,20,23).
What are the key properties of 1-[2-[3-(1H-benzimidazol-2-yl)propylamino]pyrimidin-4-yl]pyrrolidin-3-ol?
1-[2-[3-(1H-benzimidazol-2-yl)propylamino]pyrimidin-4-yl]pyrrolidin-3-ol has a molecular weight of 338.41 g/mol, XLogP of 1.97, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(1H-benzimidazol-2-yl)propylamino]pyrimidin-4-yl]pyrrolidin-3-ol is sourced from PubChem (CID 50955735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).