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

C28H23ClF3N9O — CID 142685926

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

2-[4-chloro-3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide (PubChem CID 142685926) has the molecular formula C28H23ClF3N9O and a molecular weight of 594.00 g/mol. Its IUPAC name is 2-[4-chloro-3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 2-[4-chloro-3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide
• PubChem CID: 142685926
• Molecular Formula: C28H23ClF3N9O
• Molecular Weight: 594.00 g/mol
• Exact Mass: 593.17
• IUPAC Name: 2-[4-chloro-3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide
• SMILES: Cc1cn(-c2cc(C(F)(F)F)cc(C(N)=O)c2-c2ccc(Cl)c(Nc3nccn3-c3cc(NC4CC4)ncn3)c2)cn1
• InChI: InChI=1S/C28H23ClF3N9O/c1-15-12-40(14-37-15)22-10-17(28(30,31)32)9-19(26(33)42)25(22)16-2-5-20(29)21(8-16)39-27-34-6-7-41(27)24-11-23(35-13-36-24)38-18-3-4-18/h2,5-14,18H,3-4H2,1H3,(H2,33,42)(H,34,39)(H,35,36,38)
• InChIKey: YDXZZWDMNFXLPY-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 128.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.00
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide?

The IUPAC name of 2-[4-chloro-3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide (CID 142685926) is 2-[4-chloro-3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide.

What is the SMILES notation for 2-[4-chloro-3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide?

The canonical SMILES for 2-[4-chloro-3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide is Cc1cn(-c2cc(C(F)(F)F)cc(C(N)=O)c2-c2ccc(Cl)c(Nc3nccn3-c3cc(NC4CC4)ncn3)c2)cn1.

What is the InChIKey of 2-[4-chloro-3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide?

The InChIKey is YDXZZWDMNFXLPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClF3N9O/c1-15-12-40(14-37-15)22-10-17(28(30,31)32)9-19(26(33)42)25(22)16-2-5-20(29)21(8-16)39-27-34-6-7-41(27)24-11-23(35-13-36-24)38-18-3-4-18/h2,5-14,18H,3-4H2,1H3,(H2,33,42)(H,34,39)(H,35,36,38).

What are the key properties of 2-[4-chloro-3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide?

2-[4-chloro-3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide has a molecular weight of 594.00 g/mol, XLogP of 5.91, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-chloro-3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 142685926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).