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

C29H26F3N7O — CID 90466231

IUPAC6-methyl-2-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-N-(4-pyridin-3-ylpyrimidin-2-yl)-1H-benzimidazol-5-amine
SMILESCc1cc2[nH]c(-c3cc(CN4CCOCC4)cc(C(F)(F)F)c3)nc2cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C29H26F3N7O/c1-18-11-25-26(15-24(18)38-28-34-6-4-23(37-28)20-3-2-5-33-16-20)36-27(35-25)21-12-19(13-22(14-21)29(30,31)32)17-39-7-9-40-10-8-39/h2-6,11-16H,7-10,17H2,1H3,(H,35,36)(H,34,37,38)
InChIKeyRQHMMULSNWEDCV-UHFFFAOYSA-N
MW545.57 g/mol
LogP5.98
Rot. Bonds6

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

6-methyl-2-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-N-(4-pyridin-3-ylpyrimidin-2-yl)-1H-benzimidazol-5-amine (PubChem CID 90466231) has the molecular formula C29H26F3N7O and a molecular weight of 545.57 g/mol. Its IUPAC name is 6-methyl-2-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-N-(4-pyridin-3-ylpyrimidin-2-yl)-1H-benzimidazol-5-amine.

Molecular Properties

Compound Name6-methyl-2-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-N-(4-pyridin-3-ylpyrimidin-2-yl)-1H-benzimidazol-5-amine
PubChem CID90466231
Molecular FormulaC29H26F3N7O
Molecular Weight545.57 g/mol
Exact Mass545.22
IUPAC Name6-methyl-2-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-N-(4-pyridin-3-ylpyrimidin-2-yl)-1H-benzimidazol-5-amine
SMILESCc1cc2[nH]c(-c3cc(CN4CCOCC4)cc(C(F)(F)F)c3)nc2cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C29H26F3N7O/c1-18-11-25-26(15-24(18)38-28-34-6-4-23(37-28)20-3-2-5-33-16-20)36-27(35-25)21-12-19(13-22(14-21)29(30,31)32)17-39-7-9-40-10-8-39/h2-6,11-16H,7-10,17H2,1H3,(H,35,36)(H,34,37,38)
InChIKeyRQHMMULSNWEDCV-UHFFFAOYSA-N
XLogP5.98
TPSA91.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.57
LogP ≤ 55.98
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)-5-(trifluoromethyl)phenyl]-N-(4-pyridin-3-ylpyrimidin-2-yl)-1H-benzimidazol-5-amine?
The IUPAC name of 6-methyl-2-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-N-(4-pyridin-3-ylpyrimidin-2-yl)-1H-benzimidazol-5-amine (CID 90466231) is 6-methyl-2-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)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)-5-(trifluoromethyl)phenyl]-N-(4-pyridin-3-ylpyrimidin-2-yl)-1H-benzimidazol-5-amine?
The canonical SMILES for 6-methyl-2-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-N-(4-pyridin-3-ylpyrimidin-2-yl)-1H-benzimidazol-5-amine is Cc1cc2[nH]c(-c3cc(CN4CCOCC4)cc(C(F)(F)F)c3)nc2cc1Nc1nccc(-c2cccnc2)n1.
What is the InChIKey of 6-methyl-2-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-N-(4-pyridin-3-ylpyrimidin-2-yl)-1H-benzimidazol-5-amine?
The InChIKey is RQHMMULSNWEDCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N7O/c1-18-11-25-26(15-24(18)38-28-34-6-4-23(37-28)20-3-2-5-33-16-20)36-27(35-25)21-12-19(13-22(14-21)29(30,31)32)17-39-7-9-40-10-8-39/h2-6,11-16H,7-10,17H2,1H3,(H,35,36)(H,34,37,38).
What are the key properties of 6-methyl-2-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-N-(4-pyridin-3-ylpyrimidin-2-yl)-1H-benzimidazol-5-amine?
6-methyl-2-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-N-(4-pyridin-3-ylpyrimidin-2-yl)-1H-benzimidazol-5-amine has a molecular weight of 545.57 g/mol, XLogP of 5.98, 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)-5-(trifluoromethyl)phenyl]-N-(4-pyridin-3-ylpyrimidin-2-yl)-1H-benzimidazol-5-amine is sourced from PubChem (CID 90466231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).