6-(3-cyclobutyl-2,7-dimethylbenzimidazol-5-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-amine

C29H36N8 — CID 145178144

IUPAC6-(3-cyclobutyl-2,7-dimethylbenzimidazol-5-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-amine
SMILESCCN1CCN(Cc2ccc(Nc3cc(-c4cc(C)c5nc(C)n(C6CCC6)c5c4)ncn3)nc2)CC1
InChIInChI=1S/C29H36N8/c1-4-35-10-12-36(13-11-35)18-22-8-9-27(30-17-22)34-28-16-25(31-19-32-28)23-14-20(2)29-26(15-23)37(21(3)33-29)24-6-5-7-24/h8-9,14-17,19,24H,4-7,10-13,18H2,1-3H3,(H,30,31,32,34)
InChIKeyDUCVTKDBERLVLP-UHFFFAOYSA-N
MW496.66 g/mol
LogP5.11
Rot. Bonds7

About 6-(3-cyclobutyl-2,7-dimethylbenzimidazol-5-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-amine

6-(3-cyclobutyl-2,7-dimethylbenzimidazol-5-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-amine (PubChem CID 145178144) has the molecular formula C29H36N8 and a molecular weight of 496.66 g/mol. Its IUPAC name is 6-(3-cyclobutyl-2,7-dimethylbenzimidazol-5-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-(3-cyclobutyl-2,7-dimethylbenzimidazol-5-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-amine
PubChem CID145178144
Molecular FormulaC29H36N8
Molecular Weight496.66 g/mol
Exact Mass496.31
IUPAC Name6-(3-cyclobutyl-2,7-dimethylbenzimidazol-5-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-amine
SMILESCCN1CCN(Cc2ccc(Nc3cc(-c4cc(C)c5nc(C)n(C6CCC6)c5c4)ncn3)nc2)CC1
InChIInChI=1S/C29H36N8/c1-4-35-10-12-36(13-11-35)18-22-8-9-27(30-17-22)34-28-16-25(31-19-32-28)23-14-20(2)29-26(15-23)37(21(3)33-29)24-6-5-7-24/h8-9,14-17,19,24H,4-7,10-13,18H2,1-3H3,(H,30,31,32,34)
InChIKeyDUCVTKDBERLVLP-UHFFFAOYSA-N
XLogP5.11
TPSA75.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.66
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-(3-cyclobutyl-2,7-dimethylbenzimidazol-5-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-amine 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 6-(3-cyclobutyl-2,7-dimethylbenzimidazol-5-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-amine?
The IUPAC name of 6-(3-cyclobutyl-2,7-dimethylbenzimidazol-5-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-amine (CID 145178144) is 6-(3-cyclobutyl-2,7-dimethylbenzimidazol-5-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-amine.
What is the SMILES notation for 6-(3-cyclobutyl-2,7-dimethylbenzimidazol-5-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-amine?
The canonical SMILES for 6-(3-cyclobutyl-2,7-dimethylbenzimidazol-5-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-amine is CCN1CCN(Cc2ccc(Nc3cc(-c4cc(C)c5nc(C)n(C6CCC6)c5c4)ncn3)nc2)CC1.
What is the InChIKey of 6-(3-cyclobutyl-2,7-dimethylbenzimidazol-5-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-amine?
The InChIKey is DUCVTKDBERLVLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N8/c1-4-35-10-12-36(13-11-35)18-22-8-9-27(30-17-22)34-28-16-25(31-19-32-28)23-14-20(2)29-26(15-23)37(21(3)33-29)24-6-5-7-24/h8-9,14-17,19,24H,4-7,10-13,18H2,1-3H3,(H,30,31,32,34).
What are the key properties of 6-(3-cyclobutyl-2,7-dimethylbenzimidazol-5-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-amine?
6-(3-cyclobutyl-2,7-dimethylbenzimidazol-5-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-amine has a molecular weight of 496.66 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-cyclobutyl-2,7-dimethylbenzimidazol-5-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-amine is sourced from PubChem (CID 145178144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).