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

C34H37F3N6O2 — CID 146380128

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

N,N-bis[(4-methoxyphenyl)methyl]-6-(4-piperazin-1-yl-5,6,7,8-tetrahydroquinazolin-7-yl)-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 146380128) has the molecular formula C34H37F3N6O2 and a molecular weight of 618.70 g/mol. Its IUPAC name is N,N-bis[(4-methoxyphenyl)methyl]-6-(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-(4-piperazin-1-yl-5,6,7,8-tetrahydroquinazolin-7-yl)-5-(trifluoromethyl)pyridin-2-amine
• PubChem CID: 146380128
• Molecular Formula: C34H37F3N6O2
• Molecular Weight: 618.70 g/mol
• Exact Mass: 618.29
• IUPAC Name: N,N-bis[(4-methoxyphenyl)methyl]-6-(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(C3CCc4c(ncnc4N4CCNCC4)C3)n2)cc1
• InChI: InChI=1S/C34H37F3N6O2/c1-44-26-8-3-23(4-9-26)20-43(21-24-5-10-27(45-2)11-6-24)31-14-13-29(34(35,36)37)32(41-31)25-7-12-28-30(19-25)39-22-40-33(28)42-17-15-38-16-18-42/h3-6,8-11,13-14,22,25,38H,7,12,15-21H2,1-2H3
• InChIKey: HUEOKYQERDICRQ-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 75.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.70
LogP ≤ 5	5.80
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-(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-(4-piperazin-1-yl-5,6,7,8-tetrahydroquinazolin-7-yl)-5-(trifluoromethyl)pyridin-2-amine (CID 146380128) is N,N-bis[(4-methoxyphenyl)methyl]-6-(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-(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-(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(C3CCc4c(ncnc4N4CCNCC4)C3)n2)cc1.

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

The InChIKey is HUEOKYQERDICRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37F3N6O2/c1-44-26-8-3-23(4-9-26)20-43(21-24-5-10-27(45-2)11-6-24)31-14-13-29(34(35,36)37)32(41-31)25-7-12-28-30(19-25)39-22-40-33(28)42-17-15-38-16-18-42/h3-6,8-11,13-14,22,25,38H,7,12,15-21H2,1-2H3.

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

N,N-bis[(4-methoxyphenyl)methyl]-6-(4-piperazin-1-yl-5,6,7,8-tetrahydroquinazolin-7-yl)-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 618.70 g/mol, XLogP of 5.80, 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-(4-piperazin-1-yl-5,6,7,8-tetrahydroquinazolin-7-yl)-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 146380128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).