3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-N-[3-(difluoromethoxy)phenyl]-4-methylbenzamide

C26H21F2N7O2 — CID 46880133

IUPAC3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-N-[3-(difluoromethoxy)phenyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cccc(OC(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(N)ncn1
InChIInChI=1S/C26H21F2N7O2/c1-15-9-10-16(24(36)32-17-5-4-6-18(12-17)37-25(27)28)11-20(15)34-26-33-19-7-2-3-8-21(19)35(26)23-13-22(29)30-14-31-23/h2-14,25H,1H3,(H,32,36)(H,33,34)(H2,29,30,31)
InChIKeyGLDQJVYQRVZJIH-UHFFFAOYSA-N
MW501.50 g/mol
LogP5.30
Rot. Bonds7

About 3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-N-[3-(difluoromethoxy)phenyl]-4-methylbenzamide

3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-N-[3-(difluoromethoxy)phenyl]-4-methylbenzamide (PubChem CID 46880133) has the molecular formula C26H21F2N7O2 and a molecular weight of 501.50 g/mol. Its IUPAC name is 3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-N-[3-(difluoromethoxy)phenyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-N-[3-(difluoromethoxy)phenyl]-4-methylbenzamide
PubChem CID46880133
Molecular FormulaC26H21F2N7O2
Molecular Weight501.50 g/mol
Exact Mass501.17
IUPAC Name3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-N-[3-(difluoromethoxy)phenyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cccc(OC(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(N)ncn1
InChIInChI=1S/C26H21F2N7O2/c1-15-9-10-16(24(36)32-17-5-4-6-18(12-17)37-25(27)28)11-20(15)34-26-33-19-7-2-3-8-21(19)35(26)23-13-22(29)30-14-31-23/h2-14,25H,1H3,(H,32,36)(H,33,34)(H2,29,30,31)
InChIKeyGLDQJVYQRVZJIH-UHFFFAOYSA-N
XLogP5.30
TPSA119.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.50
LogP ≤ 55.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-(3-{[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-1H-imidazo[4,5-c]pyridin-6-yl]oxy}phenyl)-4-[(dimethylamino)methyl]benzamide
CID 16099847
N-(3-{[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-1H-imidazo[4,5-c]pyridin-6-yl]oxy}phenyl)-4-(aminomethyl)benzamide
CID 16099860
N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[9-methyl-6-[4-(trifluoromethoxy)phenyl]purin-2-yl]amino]benzamide
CID 118706742
Benzimidazole-urea, 50
CID 10120050
N-methyl-4-[(2-{methyl[2-(trifluoromethyl)phenyl]amino}-1H-1,3-benzodiazol-5-yl)oxy]pyridine-2-carboxamide
CID 22040937
1-Methyl-2-[3-(trifluoromethyl)phenylamino]-5-[2-(methylcarbamoyl)-4-pyridinyloxy]-1H-benzoimidazole
CID 22040941
N-methyl-4-[(2-{methyl[4-(trifluoromethyl)phenyl]amino}-1H-1,3-benzodiazol-5-yl)oxy]pyridine-2-carboxamide
CID 22041171
4-(6-azanyl-2-pyridin-4-yl-purin-9-yl)-~{N}-(3-methoxyphenyl)cyclohexane-1-carboxamide
CID 134214787
N-[4-[2-[2-fluoro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxypyridin-2-yl]acetamide
CID 11476663
N-(2,6-difluorophenyl)-3-(3-(2-(3-(2-(dimethylamino)ethoxy)phenylamino)pyrimidin-4-yl)imidazo[1,2-a]pyridin-2-yl)benzamide
CID 44571810
N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[6-[4-(trifluoromethoxy)phenyl]-7H-purin-2-yl]amino]benzamide
CID 118706738
N-{6-[4-({[2-fluoro-5-(trifluoromethyl)phenyl]carbamoyl}amino)phenoxy]-1H-1,3-benzodiazol-2-yl}-2-(1H-pyrrol-1-yl)benzamide
CID 17755860

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-N-[3-(difluoromethoxy)phenyl]-4-methylbenzamide?
The IUPAC name of 3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-N-[3-(difluoromethoxy)phenyl]-4-methylbenzamide (CID 46880133) is 3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-N-[3-(difluoromethoxy)phenyl]-4-methylbenzamide.
What is the SMILES notation for 3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-N-[3-(difluoromethoxy)phenyl]-4-methylbenzamide?
The canonical SMILES for 3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-N-[3-(difluoromethoxy)phenyl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2cccc(OC(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(N)ncn1.
What is the InChIKey of 3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-N-[3-(difluoromethoxy)phenyl]-4-methylbenzamide?
The InChIKey is GLDQJVYQRVZJIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F2N7O2/c1-15-9-10-16(24(36)32-17-5-4-6-18(12-17)37-25(27)28)11-20(15)34-26-33-19-7-2-3-8-21(19)35(26)23-13-22(29)30-14-31-23/h2-14,25H,1H3,(H,32,36)(H,33,34)(H2,29,30,31).
What are the key properties of 3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-N-[3-(difluoromethoxy)phenyl]-4-methylbenzamide?
3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-N-[3-(difluoromethoxy)phenyl]-4-methylbenzamide has a molecular weight of 501.50 g/mol, XLogP of 5.30, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-N-[3-(difluoromethoxy)phenyl]-4-methylbenzamide is sourced from PubChem (CID 46880133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).