N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]-3-[[3-(dimethylamino)propylamino]methyl]pyrazol-5-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide

C31H36F3N9O — CID 25056766

About N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]-3-[[3-(dimethylamino)propylamino]methyl]pyrazol-5-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide

N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]-3-[[3-(dimethylamino)propylamino]methyl]pyrazol-5-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 25056766) has the molecular formula C31H36F3N9O and a molecular weight of 607.69 g/mol. Its IUPAC name is N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]-3-[[3-(dimethylamino)propylamino]methyl]pyrazol-5-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]-3-[[3-(dimethylamino)propylamino]methyl]pyrazol-5-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 25056766
• Molecular Formula: C31H36F3N9O
• Molecular Weight: 607.69 g/mol
• Exact Mass: 607.30
• IUPAC Name: N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]-3-[[3-(dimethylamino)propylamino]methyl]pyrazol-5-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
• SMILES: Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1cc(CNCCCN(C)C)nn1-c1cc(NC2CC2)ncn1
• InChI: InChI=1S/C31H36F3N9O/c1-20-8-9-24(39-30(44)21-6-4-7-22(14-21)31(32,33)34)15-26(20)40-29-16-25(18-35-12-5-13-42(2)3)41-43(29)28-17-27(36-19-37-28)38-23-10-11-23/h4,6-9,14-17,19,23,35,40H,5,10-13,18H2,1-3H3,(H,39,44)(H,36,37,38)
• InChIKey: TZSCRQQSUNPPRK-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 112.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.69
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]-3-[[3-(dimethylamino)propylamino]methyl]pyrazol-5-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]-3-[[3-(dimethylamino)propylamino]methyl]pyrazol-5-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide (CID 25056766) is N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]-3-[[3-(dimethylamino)propylamino]methyl]pyrazol-5-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]-3-[[3-(dimethylamino)propylamino]methyl]pyrazol-5-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]-3-[[3-(dimethylamino)propylamino]methyl]pyrazol-5-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1cc(CNCCCN(C)C)nn1-c1cc(NC2CC2)ncn1.

What is the InChIKey of N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]-3-[[3-(dimethylamino)propylamino]methyl]pyrazol-5-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide?

The InChIKey is TZSCRQQSUNPPRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F3N9O/c1-20-8-9-24(39-30(44)21-6-4-7-22(14-21)31(32,33)34)15-26(20)40-29-16-25(18-35-12-5-13-42(2)3)41-43(29)28-17-27(36-19-37-28)38-23-10-11-23/h4,6-9,14-17,19,23,35,40H,5,10-13,18H2,1-3H3,(H,39,44)(H,36,37,38).

What are the key properties of N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]-3-[[3-(dimethylamino)propylamino]methyl]pyrazol-5-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide?

N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]-3-[[3-(dimethylamino)propylamino]methyl]pyrazol-5-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 607.69 g/mol, XLogP of 5.60, 13 rotatable bonds, 4 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]-3-[[3-(dimethylamino)propylamino]methyl]pyrazol-5-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 25056766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).