3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine

C37H41F6N7 — CID 23729225

About 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine

3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine (PubChem CID 23729225) has the molecular formula C37H41F6N7 and a molecular weight of 697.77 g/mol. Its IUPAC name is 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine.

Molecular Properties

• Compound Name: 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine
• PubChem CID: 23729225
• Molecular Formula: C37H41F6N7
• Molecular Weight: 697.77 g/mol
• Exact Mass: 697.33
• IUPAC Name: 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine
• SMILES: Cc1cccc2cc(CN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3ncc(N4CCN(C)CC4)cn3)c(N(CC3CC3)CC3CC3)nc12
• InChI: InChI=1S/C37H41F6N7/c1-24-4-3-5-28-16-29(34(46-33(24)28)49(20-25-6-7-25)21-26-8-9-26)23-50(35-44-18-32(19-45-35)48-12-10-47(2)11-13-48)22-27-14-30(36(38,39)40)17-31(15-27)37(41,42)43/h3-5,14-19,25-26H,6-13,20-23H2,1-2H3
• InChIKey: FTFSRZFMXVAOCV-UHFFFAOYSA-N
• XLogP: 7.96
• TPSA: 51.63 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.77
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine?

The IUPAC name of 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine (CID 23729225) is 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine.

What is the SMILES notation for 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine?

The canonical SMILES for 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine is Cc1cccc2cc(CN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3ncc(N4CCN(C)CC4)cn3)c(N(CC3CC3)CC3CC3)nc12.

What is the InChIKey of 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine?

The InChIKey is FTFSRZFMXVAOCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41F6N7/c1-24-4-3-5-28-16-29(34(46-33(24)28)49(20-25-6-7-25)21-26-8-9-26)23-50(35-44-18-32(19-45-35)48-12-10-47(2)11-13-48)22-27-14-30(36(38,39)40)17-31(15-27)37(41,42)43/h3-5,14-19,25-26H,6-13,20-23H2,1-2H3.

What are the key properties of 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine?

3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine has a molecular weight of 697.77 g/mol, XLogP of 7.96, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine is sourced from PubChem (CID 23729225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).