6-[6-[methyl(2,2,2-trifluoroethyl)amino]pyrimidin-4-yl]-N-[4-(piperazin-1-ylmethyl)-2-pyridinyl]-1H-benzimidazol-2-amine;hydrochloride

C24H27ClF3N9 — CID 162346836

IUPAC6-[6-[methyl(2,2,2-trifluoroethyl)amino]pyrimidin-4-yl]-N-[4-(piperazin-1-ylmethyl)-2-pyridinyl]-1H-benzimidazol-2-amine;hydrochloride
SMILESCN(CC(F)(F)F)c1cc(-c2ccc3nc(Nc4cc(CN5CCNCC5)ccn4)[nH]c3c2)ncn1.Cl
InChIInChI=1S/C24H26F3N9.ClH/c1-35(14-24(25,26)27)22-12-19(30-15-31-22)17-2-3-18-20(11-17)33-23(32-18)34-21-10-16(4-5-29-21)13-36-8-6-28-7-9-36;/h2-5,10-12,15,28H,6-9,13-14H2,1H3,(H2,29,32,33,34);1H
InChIKeyCSPPWJLYVSOTEA-UHFFFAOYSA-N
MW533.99 g/mol
LogP3.98
Rot. Bonds7

About 6-[6-[methyl(2,2,2-trifluoroethyl)amino]pyrimidin-4-yl]-N-[4-(piperazin-1-ylmethyl)-2-pyridinyl]-1H-benzimidazol-2-amine;hydrochloride

6-[6-[methyl(2,2,2-trifluoroethyl)amino]pyrimidin-4-yl]-N-[4-(piperazin-1-ylmethyl)-2-pyridinyl]-1H-benzimidazol-2-amine;hydrochloride (PubChem CID 162346836) has the molecular formula C24H27ClF3N9 and a molecular weight of 533.99 g/mol. Its IUPAC name is 6-[6-[methyl(2,2,2-trifluoroethyl)amino]pyrimidin-4-yl]-N-[4-(piperazin-1-ylmethyl)-2-pyridinyl]-1H-benzimidazol-2-amine;hydrochloride.

Molecular Properties

Compound Name6-[6-[methyl(2,2,2-trifluoroethyl)amino]pyrimidin-4-yl]-N-[4-(piperazin-1-ylmethyl)-2-pyridinyl]-1H-benzimidazol-2-amine;hydrochloride
PubChem CID162346836
Molecular FormulaC24H27ClF3N9
Molecular Weight533.99 g/mol
Exact Mass533.20
IUPAC Name6-[6-[methyl(2,2,2-trifluoroethyl)amino]pyrimidin-4-yl]-N-[4-(piperazin-1-ylmethyl)-2-pyridinyl]-1H-benzimidazol-2-amine;hydrochloride
SMILESCN(CC(F)(F)F)c1cc(-c2ccc3nc(Nc4cc(CN5CCNCC5)ccn4)[nH]c3c2)ncn1.Cl
InChIInChI=1S/C24H26F3N9.ClH/c1-35(14-24(25,26)27)22-12-19(30-15-31-22)17-2-3-18-20(11-17)33-23(32-18)34-21-10-16(4-5-29-21)13-36-8-6-28-7-9-36;/h2-5,10-12,15,28H,6-9,13-14H2,1H3,(H2,29,32,33,34);1H
InChIKeyCSPPWJLYVSOTEA-UHFFFAOYSA-N
XLogP3.98
TPSA97.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.99
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 6-[6-[methyl(2,2,2-trifluoroethyl)amino]pyrimidin-4-yl]-N-[4-(piperazin-1-ylmethyl)-2-pyridinyl]-1H-benzimidazol-2-amine;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

6-(6-ethylpyrimidin-4-yl)-N-[4-(piperazin-1-ylmethyl)-2-pyridinyl]-1H-benzimidazol-2-amine
CID 129245958
6-[6-(dimethylamino)-2-methylpyrimidin-4-yl]-N-[4-(piperazin-1-ylmethyl)-2-pyridinyl]-1H-benzimidazol-2-amine
CID 129261284
N-[4-(piperazin-1-ylmethyl)-2-pyridinyl]-6-[2-(trifluoromethyl)pyrimidin-4-yl]-1H-benzimidazol-2-amine;hydrochloride
CID 137479164
6-(1-methylpyrazol-3-yl)-N-[4-(piperazin-1-ylmethyl)-2-pyridinyl]-1H-benzimidazol-2-amine;hydrochloride
CID 129245570
6-[6-(cyclobutylmethoxy)pyrimidin-4-yl]-N-[4-(piperazin-1-ylmethyl)-2-pyridinyl]-1H-benzimidazol-2-amine;hydrochloride
CID 137479190
6-[6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]-N-[4-(piperazin-1-ylmethyl)-2-pyridinyl]-1H-benzimidazol-2-amine
CID 129245837
N-[4-(piperazin-1-ylmethyl)-2-pyridinyl]-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1H-benzimidazol-2-amine;hydrochloride
CID 129245719
N-[4-(piperazin-1-ylmethyl)-2-pyridinyl]-6-pyrimidin-5-yl-1H-benzimidazol-2-amine
CID 129245693
N-[4-(piperazin-1-ylmethyl)-2-pyridinyl]-6-(1H-pyrazol-5-yl)-1H-benzimidazol-2-amine
CID 129245695
6-[2-(difluoromethyl)-4-pyridinyl]-N-[4-(piperazin-1-ylmethyl)-2-pyridinyl]-1H-benzimidazol-2-amine
CID 129261353
6-(2-methoxy-4-pyridinyl)-N-[4-(piperazin-1-ylmethyl)-2-pyridinyl]-1H-benzimidazol-2-amine
CID 129245857
6-[6-[cyclopropylmethyl(methyl)amino]-5-methoxypyrimidin-4-yl]-N-[4-(piperazin-1-ylmethyl)-2-pyridinyl]-1H-benzimidazol-2-amine;hydrochloride
CID 129245717

Frequently Asked Questions

What is the IUPAC name of 6-[6-[methyl(2,2,2-trifluoroethyl)amino]pyrimidin-4-yl]-N-[4-(piperazin-1-ylmethyl)-2-pyridinyl]-1H-benzimidazol-2-amine;hydrochloride?
The IUPAC name of 6-[6-[methyl(2,2,2-trifluoroethyl)amino]pyrimidin-4-yl]-N-[4-(piperazin-1-ylmethyl)-2-pyridinyl]-1H-benzimidazol-2-amine;hydrochloride (CID 162346836) is 6-[6-[methyl(2,2,2-trifluoroethyl)amino]pyrimidin-4-yl]-N-[4-(piperazin-1-ylmethyl)-2-pyridinyl]-1H-benzimidazol-2-amine;hydrochloride.
What is the SMILES notation for 6-[6-[methyl(2,2,2-trifluoroethyl)amino]pyrimidin-4-yl]-N-[4-(piperazin-1-ylmethyl)-2-pyridinyl]-1H-benzimidazol-2-amine;hydrochloride?
The canonical SMILES for 6-[6-[methyl(2,2,2-trifluoroethyl)amino]pyrimidin-4-yl]-N-[4-(piperazin-1-ylmethyl)-2-pyridinyl]-1H-benzimidazol-2-amine;hydrochloride is CN(CC(F)(F)F)c1cc(-c2ccc3nc(Nc4cc(CN5CCNCC5)ccn4)[nH]c3c2)ncn1.Cl.
What is the InChIKey of 6-[6-[methyl(2,2,2-trifluoroethyl)amino]pyrimidin-4-yl]-N-[4-(piperazin-1-ylmethyl)-2-pyridinyl]-1H-benzimidazol-2-amine;hydrochloride?
The InChIKey is CSPPWJLYVSOTEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N9.ClH/c1-35(14-24(25,26)27)22-12-19(30-15-31-22)17-2-3-18-20(11-17)33-23(32-18)34-21-10-16(4-5-29-21)13-36-8-6-28-7-9-36;/h2-5,10-12,15,28H,6-9,13-14H2,1H3,(H2,29,32,33,34);1H.
What are the key properties of 6-[6-[methyl(2,2,2-trifluoroethyl)amino]pyrimidin-4-yl]-N-[4-(piperazin-1-ylmethyl)-2-pyridinyl]-1H-benzimidazol-2-amine;hydrochloride?
6-[6-[methyl(2,2,2-trifluoroethyl)amino]pyrimidin-4-yl]-N-[4-(piperazin-1-ylmethyl)-2-pyridinyl]-1H-benzimidazol-2-amine;hydrochloride has a molecular weight of 533.99 g/mol, XLogP of 3.98, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[methyl(2,2,2-trifluoroethyl)amino]pyrimidin-4-yl]-N-[4-(piperazin-1-ylmethyl)-2-pyridinyl]-1H-benzimidazol-2-amine;hydrochloride is sourced from PubChem (CID 162346836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).