2-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]pyrimidine

C35H37F2N5 — CID 58804240

About 2-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]pyrimidine

2-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]pyrimidine (PubChem CID 58804240) has the molecular formula C35H37F2N5 and a molecular weight of 565.71 g/mol. Its IUPAC name is 2-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]pyrimidine.

Molecular Properties

• Compound Name: 2-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]pyrimidine
• PubChem CID: 58804240
• Molecular Formula: C35H37F2N5
• Molecular Weight: 565.71 g/mol
• Exact Mass: 565.30
• IUPAC Name: 2-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]pyrimidine
• SMILES: CC(C)(C)c1ccc(CN2CCN(c3ncc(-c4ccc(C5CCC(c6c(F)cccc6F)=N5)cc4)cn3)CC2)cc1
• InChI: InChI=1S/C35H37F2N5/c1-35(2,3)28-13-7-24(8-14-28)23-41-17-19-42(20-18-41)34-38-21-27(22-39-34)25-9-11-26(12-10-25)31-15-16-32(40-31)33-29(36)5-4-6-30(33)37/h4-14,21-22,31H,15-20,23H2,1-3H3
• InChIKey: QSILENKGMJCLOV-UHFFFAOYSA-N
• XLogP: 7.37
• TPSA: 44.62 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.71
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]pyrimidine?

The IUPAC name of 2-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]pyrimidine (CID 58804240) is 2-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]pyrimidine.

What is the SMILES notation for 2-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]pyrimidine?

The canonical SMILES for 2-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]pyrimidine is CC(C)(C)c1ccc(CN2CCN(c3ncc(-c4ccc(C5CCC(c6c(F)cccc6F)=N5)cc4)cn3)CC2)cc1.

What is the InChIKey of 2-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]pyrimidine?

The InChIKey is QSILENKGMJCLOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37F2N5/c1-35(2,3)28-13-7-24(8-14-28)23-41-17-19-42(20-18-41)34-38-21-27(22-39-34)25-9-11-26(12-10-25)31-15-16-32(40-31)33-29(36)5-4-6-30(33)37/h4-14,21-22,31H,15-20,23H2,1-3H3.

What are the key properties of 2-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]pyrimidine?

2-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]pyrimidine has a molecular weight of 565.71 g/mol, XLogP of 7.37, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]pyrimidine is sourced from PubChem (CID 58804240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).