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

C30H32F3N9O — CID 91221049

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

N-[3-[[6-(cyclopropylamino)pyrimidin-4-yl]-(1H-imidazol-2-yl)amino]-4-methylphenyl]-3-(piperazin-1-ylmethyl)-5-(trifluoromethyl)benzamide (PubChem CID 91221049) has the molecular formula C30H32F3N9O and a molecular weight of 591.64 g/mol. Its IUPAC name is N-[3-[[6-(cyclopropylamino)pyrimidin-4-yl]-(1H-imidazol-2-yl)amino]-4-methylphenyl]-3-(piperazin-1-ylmethyl)-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[3-[[6-(cyclopropylamino)pyrimidin-4-yl]-(1H-imidazol-2-yl)amino]-4-methylphenyl]-3-(piperazin-1-ylmethyl)-5-(trifluoromethyl)benzamide
• PubChem CID: 91221049
• Molecular Formula: C30H32F3N9O
• Molecular Weight: 591.64 g/mol
• Exact Mass: 591.27
• IUPAC Name: N-[3-[[6-(cyclopropylamino)pyrimidin-4-yl]-(1H-imidazol-2-yl)amino]-4-methylphenyl]-3-(piperazin-1-ylmethyl)-5-(trifluoromethyl)benzamide
• SMILES: Cc1ccc(NC(=O)c2cc(CN3CCNCC3)cc(C(F)(F)F)c2)cc1N(c1cc(NC2CC2)ncn1)c1ncc[nH]1
• InChI: InChI=1S/C30H32F3N9O/c1-19-2-3-24(15-25(19)42(29-35-6-7-36-29)27-16-26(37-18-38-27)39-23-4-5-23)40-28(43)21-12-20(13-22(14-21)30(31,32)33)17-41-10-8-34-9-11-41/h2-3,6-7,12-16,18,23,34H,4-5,8-11,17H2,1H3,(H,35,36)(H,40,43)(H,37,38,39)
• InChIKey: LAQQZFAMLCTRQU-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 114.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.64
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[3-[[6-(cyclopropylamino)pyrimidin-4-yl]-(1H-imidazol-2-yl)amino]-4-methylphenyl]-3-(piperazin-1-ylmethyl)-5-(trifluoromethyl)benzamide (CID 91221049) is N-[3-[[6-(cyclopropylamino)pyrimidin-4-yl]-(1H-imidazol-2-yl)amino]-4-methylphenyl]-3-(piperazin-1-ylmethyl)-5-(trifluoromethyl)benzamide.

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

The canonical SMILES for N-[3-[[6-(cyclopropylamino)pyrimidin-4-yl]-(1H-imidazol-2-yl)amino]-4-methylphenyl]-3-(piperazin-1-ylmethyl)-5-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cc(CN3CCNCC3)cc(C(F)(F)F)c2)cc1N(c1cc(NC2CC2)ncn1)c1ncc[nH]1.

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

The InChIKey is LAQQZFAMLCTRQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3N9O/c1-19-2-3-24(15-25(19)42(29-35-6-7-36-29)27-16-26(37-18-38-27)39-23-4-5-23)40-28(43)21-12-20(13-22(14-21)30(31,32)33)17-41-10-8-34-9-11-41/h2-3,6-7,12-16,18,23,34H,4-5,8-11,17H2,1H3,(H,35,36)(H,40,43)(H,37,38,39).

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

N-[3-[[6-(cyclopropylamino)pyrimidin-4-yl]-(1H-imidazol-2-yl)amino]-4-methylphenyl]-3-(piperazin-1-ylmethyl)-5-(trifluoromethyl)benzamide has a molecular weight of 591.64 g/mol, XLogP of 5.23, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[6-(cyclopropylamino)pyrimidin-4-yl]-(1H-imidazol-2-yl)amino]-4-methylphenyl]-3-(piperazin-1-ylmethyl)-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 91221049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).