N,N-bis[(4-methoxyphenyl)methyl]-6-(6-methyl-4-piperazin-1-yl-5,6,7,8-tetrahydroquinazolin-7-yl)-5-(trifluoromethyl)pyridin-2-amine

C35H39F3N6O2 — CID 146389541

About N,N-bis[(4-methoxyphenyl)methyl]-6-(6-methyl-4-piperazin-1-yl-5,6,7,8-tetrahydroquinazolin-7-yl)-5-(trifluoromethyl)pyridin-2-amine

N,N-bis[(4-methoxyphenyl)methyl]-6-(6-methyl-4-piperazin-1-yl-5,6,7,8-tetrahydroquinazolin-7-yl)-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 146389541) has the molecular formula C35H39F3N6O2 and a molecular weight of 632.73 g/mol. Its IUPAC name is N,N-bis[(4-methoxyphenyl)methyl]-6-(6-methyl-4-piperazin-1-yl-5,6,7,8-tetrahydroquinazolin-7-yl)-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

• Compound Name: N,N-bis[(4-methoxyphenyl)methyl]-6-(6-methyl-4-piperazin-1-yl-5,6,7,8-tetrahydroquinazolin-7-yl)-5-(trifluoromethyl)pyridin-2-amine
• PubChem CID: 146389541
• Molecular Formula: C35H39F3N6O2
• Molecular Weight: 632.73 g/mol
• Exact Mass: 632.31
• IUPAC Name: N,N-bis[(4-methoxyphenyl)methyl]-6-(6-methyl-4-piperazin-1-yl-5,6,7,8-tetrahydroquinazolin-7-yl)-5-(trifluoromethyl)pyridin-2-amine
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)c2ccc(C(F)(F)F)c(C3Cc4ncnc(N5CCNCC5)c4CC3C)n2)cc1
• InChI: InChI=1S/C35H39F3N6O2/c1-23-18-29-31(40-22-41-34(29)43-16-14-39-15-17-43)19-28(23)33-30(35(36,37)38)12-13-32(42-33)44(20-24-4-8-26(45-2)9-5-24)21-25-6-10-27(46-3)11-7-25/h4-13,22-23,28,39H,14-21H2,1-3H3
• InChIKey: FVPGGMBASJFYLE-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 75.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.73
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N,N-bis[(4-methoxyphenyl)methyl]-6-(6-methyl-4-piperazin-1-yl-5,6,7,8-tetrahydroquinazolin-7-yl)-5-(trifluoromethyl)pyridin-2-amine?

The IUPAC name of N,N-bis[(4-methoxyphenyl)methyl]-6-(6-methyl-4-piperazin-1-yl-5,6,7,8-tetrahydroquinazolin-7-yl)-5-(trifluoromethyl)pyridin-2-amine (CID 146389541) is N,N-bis[(4-methoxyphenyl)methyl]-6-(6-methyl-4-piperazin-1-yl-5,6,7,8-tetrahydroquinazolin-7-yl)-5-(trifluoromethyl)pyridin-2-amine.

What is the SMILES notation for N,N-bis[(4-methoxyphenyl)methyl]-6-(6-methyl-4-piperazin-1-yl-5,6,7,8-tetrahydroquinazolin-7-yl)-5-(trifluoromethyl)pyridin-2-amine?

The canonical SMILES for N,N-bis[(4-methoxyphenyl)methyl]-6-(6-methyl-4-piperazin-1-yl-5,6,7,8-tetrahydroquinazolin-7-yl)-5-(trifluoromethyl)pyridin-2-amine is COc1ccc(CN(Cc2ccc(OC)cc2)c2ccc(C(F)(F)F)c(C3Cc4ncnc(N5CCNCC5)c4CC3C)n2)cc1.

What is the InChIKey of N,N-bis[(4-methoxyphenyl)methyl]-6-(6-methyl-4-piperazin-1-yl-5,6,7,8-tetrahydroquinazolin-7-yl)-5-(trifluoromethyl)pyridin-2-amine?

The InChIKey is FVPGGMBASJFYLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39F3N6O2/c1-23-18-29-31(40-22-41-34(29)43-16-14-39-15-17-43)19-28(23)33-30(35(36,37)38)12-13-32(42-33)44(20-24-4-8-26(45-2)9-5-24)21-25-6-10-27(46-3)11-7-25/h4-13,22-23,28,39H,14-21H2,1-3H3.

What are the key properties of N,N-bis[(4-methoxyphenyl)methyl]-6-(6-methyl-4-piperazin-1-yl-5,6,7,8-tetrahydroquinazolin-7-yl)-5-(trifluoromethyl)pyridin-2-amine?

N,N-bis[(4-methoxyphenyl)methyl]-6-(6-methyl-4-piperazin-1-yl-5,6,7,8-tetrahydroquinazolin-7-yl)-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 632.73 g/mol, XLogP of 6.04, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-bis[(4-methoxyphenyl)methyl]-6-(6-methyl-4-piperazin-1-yl-5,6,7,8-tetrahydroquinazolin-7-yl)-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 146389541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).