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

C29H28F3N9O — CID 163800564

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

[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylanilino]-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]methanol (PubChem CID 163800564) has the molecular formula C29H28F3N9O and a molecular weight of 575.60 g/mol. Its IUPAC name is [3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylanilino]-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]methanol.

Molecular Properties

• Compound Name: [3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylanilino]-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]methanol
• PubChem CID: 163800564
• Molecular Formula: C29H28F3N9O
• Molecular Weight: 575.60 g/mol
• Exact Mass: 575.24
• IUPAC Name: [3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylanilino]-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]methanol
• SMILES: Cc1cn(-c2cc(C(O)Nc3ccc(C)c(Nc4nccn4-c4cc(NC5CC5)ncn4)c3)cc(C(F)(F)F)c2)cn1
• InChI: InChI=1S/C29H28F3N9O/c1-17-3-4-22(38-27(42)19-9-20(29(30,31)32)11-23(10-19)40-14-18(2)36-16-40)12-24(17)39-28-33-7-8-41(28)26-13-25(34-15-35-26)37-21-5-6-21/h3-4,7-16,21,27,38,42H,5-6H2,1-2H3,(H,33,39)(H,34,35,37)
• InChIKey: NEOYKPHGLWWJEL-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 117.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.60
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylanilino]-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]methanol (CID 163800564) is [3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylanilino]-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]methanol.

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

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

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

The InChIKey is NEOYKPHGLWWJEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N9O/c1-17-3-4-22(38-27(42)19-9-20(29(30,31)32)11-23(10-19)40-14-18(2)36-16-40)12-24(17)39-28-33-7-8-41(28)26-13-25(34-15-35-26)37-21-5-6-21/h3-4,7-16,21,27,38,42H,5-6H2,1-2H3,(H,33,39)(H,34,35,37).

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

[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylanilino]-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]methanol has a molecular weight of 575.60 g/mol, XLogP of 5.90, 9 rotatable bonds, 4 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]-4-methylanilino]-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]methanol is sourced from PubChem (CID 163800564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).