N-[(2,6-difluorophenyl)methyl]-4-[7-(2-methylbutyl)-2-[4-[(E)-prop-1-enyl]phenyl]imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-amine

C32H31F2N5 — CID 142199025

About N-[(2,6-difluorophenyl)methyl]-4-[7-(2-methylbutyl)-2-[4-[(E)-prop-1-enyl]phenyl]imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-amine

N-[(2,6-difluorophenyl)methyl]-4-[7-(2-methylbutyl)-2-[4-[(E)-prop-1-enyl]phenyl]imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-amine (PubChem CID 142199025) has the molecular formula C32H31F2N5 and a molecular weight of 523.63 g/mol. Its IUPAC name is N-[(2,6-difluorophenyl)methyl]-4-[7-(2-methylbutyl)-2-[4-[(E)-prop-1-enyl]phenyl]imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[(2,6-difluorophenyl)methyl]-4-[7-(2-methylbutyl)-2-[4-[(E)-prop-1-enyl]phenyl]imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-amine
• PubChem CID: 142199025
• Molecular Formula: C32H31F2N5
• Molecular Weight: 523.63 g/mol
• Exact Mass: 523.25
• IUPAC Name: N-[(2,6-difluorophenyl)methyl]-4-[7-(2-methylbutyl)-2-[4-[(E)-prop-1-enyl]phenyl]imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-amine
• SMILES: C/C=C/c1ccc(-c2nc3cc(CC(C)CC)ccn3c2-c2ccnc(NCc3c(F)cccc3F)n2)cc1
• InChI: InChI=1S/C32H31F2N5/c1-4-7-22-10-12-24(13-11-22)30-31(39-17-15-23(18-21(3)5-2)19-29(39)38-30)28-14-16-35-32(37-28)36-20-25-26(33)8-6-9-27(25)34/h4,6-17,19,21H,5,18,20H2,1-3H3,(H,35,36,37)/b7-4+
• InChIKey: XTTCONCNFSPLQX-QPJJXVBHSA-N
• XLogP: 7.97
• TPSA: 55.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.63
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2,6-difluorophenyl)methyl]-4-[7-(2-methylbutyl)-2-[4-[(E)-prop-1-enyl]phenyl]imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-amine?

The IUPAC name of N-[(2,6-difluorophenyl)methyl]-4-[7-(2-methylbutyl)-2-[4-[(E)-prop-1-enyl]phenyl]imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-amine (CID 142199025) is N-[(2,6-difluorophenyl)methyl]-4-[7-(2-methylbutyl)-2-[4-[(E)-prop-1-enyl]phenyl]imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-amine.

What is the SMILES notation for N-[(2,6-difluorophenyl)methyl]-4-[7-(2-methylbutyl)-2-[4-[(E)-prop-1-enyl]phenyl]imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-amine?

The canonical SMILES for N-[(2,6-difluorophenyl)methyl]-4-[7-(2-methylbutyl)-2-[4-[(E)-prop-1-enyl]phenyl]imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-amine is C/C=C/c1ccc(-c2nc3cc(CC(C)CC)ccn3c2-c2ccnc(NCc3c(F)cccc3F)n2)cc1.

What is the InChIKey of N-[(2,6-difluorophenyl)methyl]-4-[7-(2-methylbutyl)-2-[4-[(E)-prop-1-enyl]phenyl]imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-amine?

The InChIKey is XTTCONCNFSPLQX-QPJJXVBHSA-N. The full InChI is InChI=1S/C32H31F2N5/c1-4-7-22-10-12-24(13-11-22)30-31(39-17-15-23(18-21(3)5-2)19-29(39)38-30)28-14-16-35-32(37-28)36-20-25-26(33)8-6-9-27(25)34/h4,6-17,19,21H,5,18,20H2,1-3H3,(H,35,36,37)/b7-4+.

What are the key properties of N-[(2,6-difluorophenyl)methyl]-4-[7-(2-methylbutyl)-2-[4-[(E)-prop-1-enyl]phenyl]imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-amine?

N-[(2,6-difluorophenyl)methyl]-4-[7-(2-methylbutyl)-2-[4-[(E)-prop-1-enyl]phenyl]imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-amine has a molecular weight of 523.63 g/mol, XLogP of 7.97, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2,6-difluorophenyl)methyl]-4-[7-(2-methylbutyl)-2-[4-[(E)-prop-1-enyl]phenyl]imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 142199025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).