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

C29H26F3N9O2 — CID 11541616

IUPAC3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxy-N-[4-(2-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]benzamide
SMILESCOc1cc(Nc2nccn2-c2cc(NC3CC3)ncn2)cc(C(=O)Nc2ccc(-n3ccnc3C)c(C(F)(F)F)c2)c1
InChIInChI=1S/C29H26F3N9O2/c1-17-33-7-9-40(17)24-6-5-20(14-23(24)29(30,31)32)38-27(42)18-11-21(13-22(12-18)43-2)39-28-34-8-10-41(28)26-15-25(35-16-36-26)37-19-3-4-19/h5-16,19H,3-4H2,1-2H3,(H,34,39)(H,38,42)(H,35,36,37)
InChIKeyFKGJVBJZKHCZPF-UHFFFAOYSA-N
MW589.58 g/mol
LogP5.75
Rot. Bonds9

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

3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxy-N-[4-(2-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 11541616) has the molecular formula C29H26F3N9O2 and a molecular weight of 589.58 g/mol. Its IUPAC name is 3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxy-N-[4-(2-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxy-N-[4-(2-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]benzamide
PubChem CID11541616
Molecular FormulaC29H26F3N9O2
Molecular Weight589.58 g/mol
Exact Mass589.22
IUPAC Name3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxy-N-[4-(2-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]benzamide
SMILESCOc1cc(Nc2nccn2-c2cc(NC3CC3)ncn2)cc(C(=O)Nc2ccc(-n3ccnc3C)c(C(F)(F)F)c2)c1
InChIInChI=1S/C29H26F3N9O2/c1-17-33-7-9-40(17)24-6-5-20(14-23(24)29(30,31)32)38-27(42)18-11-21(13-22(12-18)43-2)39-28-34-8-10-41(28)26-15-25(35-16-36-26)37-19-3-4-19/h5-16,19H,3-4H2,1-2H3,(H,34,39)(H,38,42)(H,35,36,37)
InChIKeyFKGJVBJZKHCZPF-UHFFFAOYSA-N
XLogP5.75
TPSA123.81 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.58
LogP ≤ 55.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxy-N-[4-(2-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxy-N-[4-(2-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]benzamide (CID 11541616) is 3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxy-N-[4-(2-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxy-N-[4-(2-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxy-N-[4-(2-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]benzamide is COc1cc(Nc2nccn2-c2cc(NC3CC3)ncn2)cc(C(=O)Nc2ccc(-n3ccnc3C)c(C(F)(F)F)c2)c1.
What is the InChIKey of 3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxy-N-[4-(2-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is FKGJVBJZKHCZPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N9O2/c1-17-33-7-9-40(17)24-6-5-20(14-23(24)29(30,31)32)38-27(42)18-11-21(13-22(12-18)43-2)39-28-34-8-10-41(28)26-15-25(35-16-36-26)37-19-3-4-19/h5-16,19H,3-4H2,1-2H3,(H,34,39)(H,38,42)(H,35,36,37).
What are the key properties of 3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxy-N-[4-(2-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]benzamide?
3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]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 5.75, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxy-N-[4-(2-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 11541616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).