6-[(2-amino-4-pyridinyl)oxy]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-methylbenzimidazol-2-amine

C27H30F3N7O — CID 151686101

IUPAC6-[(2-amino-4-pyridinyl)oxy]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-methylbenzimidazol-2-amine
SMILESCCN1CCN(Cc2ccc(Nc3nc4ccc(Oc5ccnc(N)c5)cc4n3C)cc2C(F)(F)F)CC1
InChIInChI=1S/C27H30F3N7O/c1-3-36-10-12-37(13-11-36)17-18-4-5-19(14-22(18)27(28,29)30)33-26-34-23-7-6-20(15-24(23)35(26)2)38-21-8-9-32-25(31)16-21/h4-9,14-16H,3,10-13,17H2,1-2H3,(H2,31,32)(H,33,34)
InChIKeyRBOODJJAYCUJQO-UHFFFAOYSA-N
MW525.58 g/mol
LogP5.24
Rot. Bonds7

About 6-[(2-amino-4-pyridinyl)oxy]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-methylbenzimidazol-2-amine

6-[(2-amino-4-pyridinyl)oxy]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-methylbenzimidazol-2-amine (PubChem CID 151686101) has the molecular formula C27H30F3N7O and a molecular weight of 525.58 g/mol. Its IUPAC name is 6-[(2-amino-4-pyridinyl)oxy]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-methylbenzimidazol-2-amine.

Molecular Properties

Compound Name6-[(2-amino-4-pyridinyl)oxy]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-methylbenzimidazol-2-amine
PubChem CID151686101
Molecular FormulaC27H30F3N7O
Molecular Weight525.58 g/mol
Exact Mass525.25
IUPAC Name6-[(2-amino-4-pyridinyl)oxy]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-methylbenzimidazol-2-amine
SMILESCCN1CCN(Cc2ccc(Nc3nc4ccc(Oc5ccnc(N)c5)cc4n3C)cc2C(F)(F)F)CC1
InChIInChI=1S/C27H30F3N7O/c1-3-36-10-12-37(13-11-36)17-18-4-5-19(14-22(18)27(28,29)30)33-26-34-23-7-6-20(15-24(23)35(26)2)38-21-8-9-32-25(31)16-21/h4-9,14-16H,3,10-13,17H2,1-2H3,(H2,31,32)(H,33,34)
InChIKeyRBOODJJAYCUJQO-UHFFFAOYSA-N
XLogP5.24
TPSA84.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.58
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

Crenolanib
CID 10366136
Raf265
CID 11656518
N-(1-(8-((3-methyl-4-((1-methyl-1H-benzo(d)imidazol-5-yl)oxy)phenyl)amino)pyrimido(5,4-d)pyrimidin-2-yl)piperidin-4-yl)acrylamide
CID 160283094
1-(2-fluoro-4-((5-methyl-5H-pyrrolo(3,2-d)pyrimidin-4-yl)oxy)phenyl)-3-(3-(trifluoromethyl)phenyl)urea
CID 15949613
2-Aminobenzimidazole, 12
CID 17755723
Benzimidazole deriv. 5
CID 5329405
CP-673451
CID 10158940
Benzimidazole-urea, 33
CID 10206527
Benzimidazole-urea, 31
CID 10278843
N-[4-({3-[2-(methylamino)pyrimidin-4-yl]pyridin-2-yl}oxy)naphthalen-1-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine
CID 16731782
3-[2-fluoro-5-(trifluoromethyl)phenyl]-1-{4-[(2-{[2-(4-methylpiperazin-1-yl)ethyl]amino}-1H-1,3-benzodiazol-6-yl)oxy]phenyl}urea
CID 17755233
5-({[2-fluoro-5-(trifluoromethyl)phenyl]carbamoyl}amino)-2-({2-[(methoxycarbonyl)amino]-1H-1,3-benzodiazol-6-yl}oxy)-1-oxidopyridin-1-ium
CID 17755330

Frequently Asked Questions

What is the IUPAC name of 6-[(2-amino-4-pyridinyl)oxy]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-methylbenzimidazol-2-amine?
The IUPAC name of 6-[(2-amino-4-pyridinyl)oxy]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-methylbenzimidazol-2-amine (CID 151686101) is 6-[(2-amino-4-pyridinyl)oxy]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-methylbenzimidazol-2-amine.
What is the SMILES notation for 6-[(2-amino-4-pyridinyl)oxy]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-methylbenzimidazol-2-amine?
The canonical SMILES for 6-[(2-amino-4-pyridinyl)oxy]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-methylbenzimidazol-2-amine is CCN1CCN(Cc2ccc(Nc3nc4ccc(Oc5ccnc(N)c5)cc4n3C)cc2C(F)(F)F)CC1.
What is the InChIKey of 6-[(2-amino-4-pyridinyl)oxy]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-methylbenzimidazol-2-amine?
The InChIKey is RBOODJJAYCUJQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N7O/c1-3-36-10-12-37(13-11-36)17-18-4-5-19(14-22(18)27(28,29)30)33-26-34-23-7-6-20(15-24(23)35(26)2)38-21-8-9-32-25(31)16-21/h4-9,14-16H,3,10-13,17H2,1-2H3,(H2,31,32)(H,33,34).
What are the key properties of 6-[(2-amino-4-pyridinyl)oxy]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-methylbenzimidazol-2-amine?
6-[(2-amino-4-pyridinyl)oxy]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-methylbenzimidazol-2-amine has a molecular weight of 525.58 g/mol, XLogP of 5.24, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-amino-4-pyridinyl)oxy]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-methylbenzimidazol-2-amine is sourced from PubChem (CID 151686101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).