N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-5-(4-methylpiperazin-1-yl)pyrimidin-2-amine

C37H45F6N5O — CID 134154931

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-5-(4-methylpiperazin-1-yl)pyrimidin-2-amine

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-5-(4-methylpiperazin-1-yl)pyrimidin-2-amine (PubChem CID 134154931) has the molecular formula C37H45F6N5O and a molecular weight of 689.79 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-5-(4-methylpiperazin-1-yl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-5-(4-methylpiperazin-1-yl)pyrimidin-2-amine
• PubChem CID: 134154931
• Molecular Formula: C37H45F6N5O
• Molecular Weight: 689.79 g/mol
• Exact Mass: 689.35
• IUPAC Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-5-(4-methylpiperazin-1-yl)pyrimidin-2-amine
• SMILES: COc1ccc(C(C)C)cc1C1=C(CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(N3CCN(C)CC3)cn2)CC(C)(C)CC1
• InChI: InChI=1S/C37H45F6N5O/c1-24(2)26-7-8-33(49-6)32(17-26)31-9-10-35(3,4)19-27(31)23-48(34-44-20-30(21-45-34)47-13-11-46(5)12-14-47)22-25-15-28(36(38,39)40)18-29(16-25)37(41,42)43/h7-8,15-18,20-21,24H,9-14,19,22-23H2,1-6H3
• InChIKey: YCSKIWCWVUHSRM-UHFFFAOYSA-N
• XLogP: 9.07
• TPSA: 44.73 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.79
LogP ≤ 5	9.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-5-(4-methylpiperazin-1-yl)pyrimidin-2-amine?

The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-5-(4-methylpiperazin-1-yl)pyrimidin-2-amine (CID 134154931) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-5-(4-methylpiperazin-1-yl)pyrimidin-2-amine.

What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-5-(4-methylpiperazin-1-yl)pyrimidin-2-amine?

The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-5-(4-methylpiperazin-1-yl)pyrimidin-2-amine is COc1ccc(C(C)C)cc1C1=C(CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(N3CCN(C)CC3)cn2)CC(C)(C)CC1.

What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-5-(4-methylpiperazin-1-yl)pyrimidin-2-amine?

The InChIKey is YCSKIWCWVUHSRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45F6N5O/c1-24(2)26-7-8-33(49-6)32(17-26)31-9-10-35(3,4)19-27(31)23-48(34-44-20-30(21-45-34)47-13-11-46(5)12-14-47)22-25-15-28(36(38,39)40)18-29(16-25)37(41,42)43/h7-8,15-18,20-21,24H,9-14,19,22-23H2,1-6H3.

What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-5-(4-methylpiperazin-1-yl)pyrimidin-2-amine?

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-5-(4-methylpiperazin-1-yl)pyrimidin-2-amine has a molecular weight of 689.79 g/mol, XLogP of 9.07, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-5-(4-methylpiperazin-1-yl)pyrimidin-2-amine is sourced from PubChem (CID 134154931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).