N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]-3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)benzamide

C32H36F3N9O — CID 11592556

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

N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]-3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)benzamide (PubChem CID 11592556) has the molecular formula C32H36F3N9O and a molecular weight of 619.70 g/mol. Its IUPAC name is N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]-3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]-3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)benzamide
• PubChem CID: 11592556
• Molecular Formula: C32H36F3N9O
• Molecular Weight: 619.70 g/mol
• Exact Mass: 619.30
• IUPAC Name: N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]-3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)benzamide
• SMILES: CCN1CCN(Cc2cc(C(=O)Nc3ccc(C)c(Nc4nccn4-c4cc(NC5CC5)ncn4)c3)cc(C(F)(F)F)c2)CC1
• InChI: InChI=1S/C32H36F3N9O/c1-3-42-10-12-43(13-11-42)19-22-14-23(16-24(15-22)32(33,34)35)30(45)40-26-5-4-21(2)27(17-26)41-31-36-8-9-44(31)29-18-28(37-20-38-29)39-25-6-7-25/h4-5,8-9,14-18,20,25H,3,6-7,10-13,19H2,1-2H3,(H,36,41)(H,40,45)(H,37,38,39)
• InChIKey: NNEZLSVUUWMFKA-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 103.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.70
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]-3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)benzamide (CID 11592556) is N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]-3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)benzamide.

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

The canonical SMILES for N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]-3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)benzamide is CCN1CCN(Cc2cc(C(=O)Nc3ccc(C)c(Nc4nccn4-c4cc(NC5CC5)ncn4)c3)cc(C(F)(F)F)c2)CC1.

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

The InChIKey is NNEZLSVUUWMFKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F3N9O/c1-3-42-10-12-43(13-11-42)19-22-14-23(16-24(15-22)32(33,34)35)30(45)40-26-5-4-21(2)27(17-26)41-31-36-8-9-44(31)29-18-28(37-20-38-29)39-25-6-7-25/h4-5,8-9,14-18,20,25H,3,6-7,10-13,19H2,1-2H3,(H,36,41)(H,40,45)(H,37,38,39).

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

N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]-3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)benzamide has a molecular weight of 619.70 g/mol, XLogP of 5.70, 10 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-methylphenyl]-3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 11592556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).