3-[[6-(cyclopropylamino)pyrimidin-4-yl]-(1H-imidazol-2-yl)amino]-5-methoxy-N-[4-(2-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]benzamide

C29H26F3N9O2 — CID 91254737

IUPAC3-[[6-(cyclopropylamino)pyrimidin-4-yl]-(1H-imidazol-2-yl)amino]-5-methoxy-N-[4-(2-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]benzamide
SMILESCOc1cc(C(=O)Nc2ccc(-n3ccnc3C)c(C(F)(F)F)c2)cc(N(c2cc(NC3CC3)ncn2)c2ncc[nH]2)c1
InChIInChI=1S/C29H26F3N9O2/c1-17-33-9-10-40(17)24-6-5-20(13-23(24)29(30,31)32)39-27(42)18-11-21(14-22(12-18)43-2)41(28-34-7-8-35-28)26-15-25(36-16-37-26)38-19-3-4-19/h5-16,19H,3-4H2,1-2H3,(H,34,35)(H,39,42)(H,36,37,38)
InChIKeyGJEOQTHWLIXKNT-UHFFFAOYSA-N
MW589.58 g/mol
LogP6.02
Rot. Bonds9

About 3-[[6-(cyclopropylamino)pyrimidin-4-yl]-(1H-imidazol-2-yl)amino]-5-methoxy-N-[4-(2-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]benzamide

3-[[6-(cyclopropylamino)pyrimidin-4-yl]-(1H-imidazol-2-yl)amino]-5-methoxy-N-[4-(2-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 91254737) has the molecular formula C29H26F3N9O2 and a molecular weight of 589.58 g/mol. Its IUPAC name is 3-[[6-(cyclopropylamino)pyrimidin-4-yl]-(1H-imidazol-2-yl)amino]-5-methoxy-N-[4-(2-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[[6-(cyclopropylamino)pyrimidin-4-yl]-(1H-imidazol-2-yl)amino]-5-methoxy-N-[4-(2-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]benzamide
PubChem CID91254737
Molecular FormulaC29H26F3N9O2
Molecular Weight589.58 g/mol
Exact Mass589.22
IUPAC Name3-[[6-(cyclopropylamino)pyrimidin-4-yl]-(1H-imidazol-2-yl)amino]-5-methoxy-N-[4-(2-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]benzamide
SMILESCOc1cc(C(=O)Nc2ccc(-n3ccnc3C)c(C(F)(F)F)c2)cc(N(c2cc(NC3CC3)ncn2)c2ncc[nH]2)c1
InChIInChI=1S/C29H26F3N9O2/c1-17-33-9-10-40(17)24-6-5-20(13-23(24)29(30,31)32)39-27(42)18-11-21(14-22(12-18)43-2)41(28-34-7-8-35-28)26-15-25(36-16-37-26)38-19-3-4-19/h5-16,19H,3-4H2,1-2H3,(H,34,35)(H,39,42)(H,36,37,38)
InChIKeyGJEOQTHWLIXKNT-UHFFFAOYSA-N
XLogP6.02
TPSA125.88 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.58
LogP ≤ 56.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 3-[[6-(cyclopropylamino)pyrimidin-4-yl]-(1H-imidazol-2-yl)amino]-5-methoxy-N-[4-(2-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]benzamide with MolForge

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Related Compounds

4,5-difluoro-2-{[2-({2-methoxy-4-[4-(propan-2-yl)piperazin-1-yl]phenyl}amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}benzamide
CID 25218617
N-(2,2-difluoroethyl)-1-[[6-(dimethylamino)-5-methylpyrimidin-4-yl]methyl]-6-methoxybenzimidazole-4-carboxamide
CID 155126873
US8653087, III-146
CID 68035842
US8653087, III-151
CID 68035848
US8653087, III-152
CID 68035851
US8653087, III-156
CID 68035854
US8653087, III-290
CID 68036041
4-methyl-3-[4-(3-methylimidazol-4-yl)triazol-1-yl]-N-[3-(trifluoromethoxy)phenyl]benzamide
CID 146293968
3-[4-(3,5-dimethylimidazol-4-yl)triazol-1-yl]-N-[3-(trifluoromethoxy)phenyl]benzamide
CID 146294021
N-[3-(difluoromethoxy)phenyl]-3-[4-(3-methylimidazol-4-yl)triazol-1-yl]benzamide
CID 146294025
3-(1-(6-aminopyrimidin-4-yl)-1H-benzo[d]imidazol-2-ylamino)-N-(3-(difluoromethoxy)phenyl)-4-methylbenzamide
CID 46880133
N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-[[2-methyl-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]imidazol-1-yl]benzamide
CID 49798122

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(cyclopropylamino)pyrimidin-4-yl]-(1H-imidazol-2-yl)amino]-5-methoxy-N-[4-(2-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[[6-(cyclopropylamino)pyrimidin-4-yl]-(1H-imidazol-2-yl)amino]-5-methoxy-N-[4-(2-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]benzamide (CID 91254737) is 3-[[6-(cyclopropylamino)pyrimidin-4-yl]-(1H-imidazol-2-yl)amino]-5-methoxy-N-[4-(2-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[[6-(cyclopropylamino)pyrimidin-4-yl]-(1H-imidazol-2-yl)amino]-5-methoxy-N-[4-(2-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[[6-(cyclopropylamino)pyrimidin-4-yl]-(1H-imidazol-2-yl)amino]-5-methoxy-N-[4-(2-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]benzamide is COc1cc(C(=O)Nc2ccc(-n3ccnc3C)c(C(F)(F)F)c2)cc(N(c2cc(NC3CC3)ncn2)c2ncc[nH]2)c1.
What is the InChIKey of 3-[[6-(cyclopropylamino)pyrimidin-4-yl]-(1H-imidazol-2-yl)amino]-5-methoxy-N-[4-(2-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is GJEOQTHWLIXKNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N9O2/c1-17-33-9-10-40(17)24-6-5-20(13-23(24)29(30,31)32)39-27(42)18-11-21(14-22(12-18)43-2)41(28-34-7-8-35-28)26-15-25(36-16-37-26)38-19-3-4-19/h5-16,19H,3-4H2,1-2H3,(H,34,35)(H,39,42)(H,36,37,38).
What are the key properties of 3-[[6-(cyclopropylamino)pyrimidin-4-yl]-(1H-imidazol-2-yl)amino]-5-methoxy-N-[4-(2-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]benzamide?
3-[[6-(cyclopropylamino)pyrimidin-4-yl]-(1H-imidazol-2-yl)amino]-5-methoxy-N-[4-(2-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 589.58 g/mol, XLogP of 6.02, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(cyclopropylamino)pyrimidin-4-yl]-(1H-imidazol-2-yl)amino]-5-methoxy-N-[4-(2-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 91254737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).