6-methyl-2-[3-(morpholin-4-ylmethyl)phenyl]-N-(4-pyridin-3-ylpyrimidin-2-yl)-1H-benzimidazol-5-amine

C28H27N7O — CID 90466084

IUPAC6-methyl-2-[3-(morpholin-4-ylmethyl)phenyl]-N-(4-pyridin-3-ylpyrimidin-2-yl)-1H-benzimidazol-5-amine
SMILESCc1cc2[nH]c(-c3cccc(CN4CCOCC4)c3)nc2cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C28H27N7O/c1-19-14-25-26(16-24(19)34-28-30-9-7-23(33-28)22-6-3-8-29-17-22)32-27(31-25)21-5-2-4-20(15-21)18-35-10-12-36-13-11-35/h2-9,14-17H,10-13,18H2,1H3,(H,31,32)(H,30,33,34)
InChIKeyGJGJFIYFLPXFBI-UHFFFAOYSA-N
MW477.57 g/mol
LogP4.97
Rot. Bonds6

About 6-methyl-2-[3-(morpholin-4-ylmethyl)phenyl]-N-(4-pyridin-3-ylpyrimidin-2-yl)-1H-benzimidazol-5-amine

6-methyl-2-[3-(morpholin-4-ylmethyl)phenyl]-N-(4-pyridin-3-ylpyrimidin-2-yl)-1H-benzimidazol-5-amine (PubChem CID 90466084) has the molecular formula C28H27N7O and a molecular weight of 477.57 g/mol. Its IUPAC name is 6-methyl-2-[3-(morpholin-4-ylmethyl)phenyl]-N-(4-pyridin-3-ylpyrimidin-2-yl)-1H-benzimidazol-5-amine.

Molecular Properties

Compound Name6-methyl-2-[3-(morpholin-4-ylmethyl)phenyl]-N-(4-pyridin-3-ylpyrimidin-2-yl)-1H-benzimidazol-5-amine
PubChem CID90466084
Molecular FormulaC28H27N7O
Molecular Weight477.57 g/mol
Exact Mass477.23
IUPAC Name6-methyl-2-[3-(morpholin-4-ylmethyl)phenyl]-N-(4-pyridin-3-ylpyrimidin-2-yl)-1H-benzimidazol-5-amine
SMILESCc1cc2[nH]c(-c3cccc(CN4CCOCC4)c3)nc2cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C28H27N7O/c1-19-14-25-26(16-24(19)34-28-30-9-7-23(33-28)22-6-3-8-29-17-22)32-27(31-25)21-5-2-4-20(15-21)18-35-10-12-36-13-11-35/h2-9,14-17H,10-13,18H2,1H3,(H,31,32)(H,30,33,34)
InChIKeyGJGJFIYFLPXFBI-UHFFFAOYSA-N
XLogP4.97
TPSA91.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.57
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[3-(morpholin-4-ylmethyl)phenyl]-N-(4-pyridin-3-ylpyrimidin-2-yl)-1H-benzimidazol-5-amine?
The IUPAC name of 6-methyl-2-[3-(morpholin-4-ylmethyl)phenyl]-N-(4-pyridin-3-ylpyrimidin-2-yl)-1H-benzimidazol-5-amine (CID 90466084) is 6-methyl-2-[3-(morpholin-4-ylmethyl)phenyl]-N-(4-pyridin-3-ylpyrimidin-2-yl)-1H-benzimidazol-5-amine.
What is the SMILES notation for 6-methyl-2-[3-(morpholin-4-ylmethyl)phenyl]-N-(4-pyridin-3-ylpyrimidin-2-yl)-1H-benzimidazol-5-amine?
The canonical SMILES for 6-methyl-2-[3-(morpholin-4-ylmethyl)phenyl]-N-(4-pyridin-3-ylpyrimidin-2-yl)-1H-benzimidazol-5-amine is Cc1cc2[nH]c(-c3cccc(CN4CCOCC4)c3)nc2cc1Nc1nccc(-c2cccnc2)n1.
What is the InChIKey of 6-methyl-2-[3-(morpholin-4-ylmethyl)phenyl]-N-(4-pyridin-3-ylpyrimidin-2-yl)-1H-benzimidazol-5-amine?
The InChIKey is GJGJFIYFLPXFBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N7O/c1-19-14-25-26(16-24(19)34-28-30-9-7-23(33-28)22-6-3-8-29-17-22)32-27(31-25)21-5-2-4-20(15-21)18-35-10-12-36-13-11-35/h2-9,14-17H,10-13,18H2,1H3,(H,31,32)(H,30,33,34).
What are the key properties of 6-methyl-2-[3-(morpholin-4-ylmethyl)phenyl]-N-(4-pyridin-3-ylpyrimidin-2-yl)-1H-benzimidazol-5-amine?
6-methyl-2-[3-(morpholin-4-ylmethyl)phenyl]-N-(4-pyridin-3-ylpyrimidin-2-yl)-1H-benzimidazol-5-amine has a molecular weight of 477.57 g/mol, XLogP of 4.97, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[3-(morpholin-4-ylmethyl)phenyl]-N-(4-pyridin-3-ylpyrimidin-2-yl)-1H-benzimidazol-5-amine is sourced from PubChem (CID 90466084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).