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

C28H23F3IN9O — CID 70878591

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

N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-iodophenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide (PubChem CID 70878591) has the molecular formula C28H23F3IN9O and a molecular weight of 685.45 g/mol. Its IUPAC name is N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-iodophenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-iodophenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide
• PubChem CID: 70878591
• Molecular Formula: C28H23F3IN9O
• Molecular Weight: 685.45 g/mol
• Exact Mass: 685.10
• IUPAC Name: N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-iodophenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide
• SMILES: Cc1cn(-c2cc(C(=O)Nc3ccc(I)c(Nc4nccn4-c4cc(NC5CC5)ncn4)c3)cc(C(F)(F)F)c2)cn1
• InChI: InChI=1S/C28H23F3IN9O/c1-16-13-40(15-36-16)21-9-17(8-18(10-21)28(29,30)31)26(42)38-20-4-5-22(32)23(11-20)39-27-33-6-7-41(27)25-12-24(34-14-35-25)37-19-2-3-19/h4-15,19H,2-3H2,1H3,(H,33,39)(H,38,42)(H,34,35,37)
• InChIKey: RKMCMZQIHSGABW-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 114.58 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	685.45
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-iodophenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide (CID 70878591) is N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-iodophenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide.

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

The canonical SMILES for N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-iodophenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide is Cc1cn(-c2cc(C(=O)Nc3ccc(I)c(Nc4nccn4-c4cc(NC5CC5)ncn4)c3)cc(C(F)(F)F)c2)cn1.

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

The InChIKey is RKMCMZQIHSGABW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3IN9O/c1-16-13-40(15-36-16)21-9-17(8-18(10-21)28(29,30)31)26(42)38-20-4-5-22(32)23(11-20)39-27-33-6-7-41(27)25-12-24(34-14-35-25)37-19-2-3-19/h4-15,19H,2-3H2,1H3,(H,33,39)(H,38,42)(H,34,35,37).

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

N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-iodophenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide has a molecular weight of 685.45 g/mol, XLogP of 6.35, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-iodophenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 70878591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).