4-[8-(difluoromethoxy)imidazo[1,2-a]pyridin-3-yl]-2-[[(1S)-1-[4-[(1-methylpiperidin-4-yl)amino]phenyl]ethyl]amino]pyrimidine-5-carbonitrile

C27H28F2N8O — CID 68687635

About 4-[8-(difluoromethoxy)imidazo[1,2-a]pyridin-3-yl]-2-[[(1S)-1-[4-[(1-methylpiperidin-4-yl)amino]phenyl]ethyl]amino]pyrimidine-5-carbonitrile

4-[8-(difluoromethoxy)imidazo[1,2-a]pyridin-3-yl]-2-[[(1S)-1-[4-[(1-methylpiperidin-4-yl)amino]phenyl]ethyl]amino]pyrimidine-5-carbonitrile (PubChem CID 68687635) has the molecular formula C27H28F2N8O and a molecular weight of 518.57 g/mol. Its IUPAC name is 4-[8-(difluoromethoxy)imidazo[1,2-a]pyridin-3-yl]-2-[[(1S)-1-[4-[(1-methylpiperidin-4-yl)amino]phenyl]ethyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 4-[8-(difluoromethoxy)imidazo[1,2-a]pyridin-3-yl]-2-[[(1S)-1-[4-[(1-methylpiperidin-4-yl)amino]phenyl]ethyl]amino]pyrimidine-5-carbonitrile
• PubChem CID: 68687635
• Molecular Formula: C27H28F2N8O
• Molecular Weight: 518.57 g/mol
• Exact Mass: 518.24
• IUPAC Name: 4-[8-(difluoromethoxy)imidazo[1,2-a]pyridin-3-yl]-2-[[(1S)-1-[4-[(1-methylpiperidin-4-yl)amino]phenyl]ethyl]amino]pyrimidine-5-carbonitrile
• SMILES: C[C@H](Nc1ncc(C#N)c(-c2cnc3c(OC(F)F)cccn23)n1)c1ccc(NC2CCN(C)CC2)cc1
• InChI: InChI=1S/C27H28F2N8O/c1-17(18-5-7-20(8-6-18)34-21-9-12-36(2)13-10-21)33-27-32-15-19(14-30)24(35-27)22-16-31-25-23(38-26(28)29)4-3-11-37(22)25/h3-8,11,15-17,21,26,34H,9-10,12-13H2,1-2H3,(H,32,33,35)/t17-/m0/s1
• InChIKey: KRAQKIOFAFXZFI-KRWDZBQOSA-N
• XLogP: 4.94
• TPSA: 103.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.57
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[8-(difluoromethoxy)imidazo[1,2-a]pyridin-3-yl]-2-[[(1S)-1-[4-[(1-methylpiperidin-4-yl)amino]phenyl]ethyl]amino]pyrimidine-5-carbonitrile?

The IUPAC name of 4-[8-(difluoromethoxy)imidazo[1,2-a]pyridin-3-yl]-2-[[(1S)-1-[4-[(1-methylpiperidin-4-yl)amino]phenyl]ethyl]amino]pyrimidine-5-carbonitrile (CID 68687635) is 4-[8-(difluoromethoxy)imidazo[1,2-a]pyridin-3-yl]-2-[[(1S)-1-[4-[(1-methylpiperidin-4-yl)amino]phenyl]ethyl]amino]pyrimidine-5-carbonitrile.

What is the SMILES notation for 4-[8-(difluoromethoxy)imidazo[1,2-a]pyridin-3-yl]-2-[[(1S)-1-[4-[(1-methylpiperidin-4-yl)amino]phenyl]ethyl]amino]pyrimidine-5-carbonitrile?

The canonical SMILES for 4-[8-(difluoromethoxy)imidazo[1,2-a]pyridin-3-yl]-2-[[(1S)-1-[4-[(1-methylpiperidin-4-yl)amino]phenyl]ethyl]amino]pyrimidine-5-carbonitrile is C[C@H](Nc1ncc(C#N)c(-c2cnc3c(OC(F)F)cccn23)n1)c1ccc(NC2CCN(C)CC2)cc1.

What is the InChIKey of 4-[8-(difluoromethoxy)imidazo[1,2-a]pyridin-3-yl]-2-[[(1S)-1-[4-[(1-methylpiperidin-4-yl)amino]phenyl]ethyl]amino]pyrimidine-5-carbonitrile?

The InChIKey is KRAQKIOFAFXZFI-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H28F2N8O/c1-17(18-5-7-20(8-6-18)34-21-9-12-36(2)13-10-21)33-27-32-15-19(14-30)24(35-27)22-16-31-25-23(38-26(28)29)4-3-11-37(22)25/h3-8,11,15-17,21,26,34H,9-10,12-13H2,1-2H3,(H,32,33,35)/t17-/m0/s1.

What are the key properties of 4-[8-(difluoromethoxy)imidazo[1,2-a]pyridin-3-yl]-2-[[(1S)-1-[4-[(1-methylpiperidin-4-yl)amino]phenyl]ethyl]amino]pyrimidine-5-carbonitrile?

4-[8-(difluoromethoxy)imidazo[1,2-a]pyridin-3-yl]-2-[[(1S)-1-[4-[(1-methylpiperidin-4-yl)amino]phenyl]ethyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 518.57 g/mol, XLogP of 4.94, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-(difluoromethoxy)imidazo[1,2-a]pyridin-3-yl]-2-[[(1S)-1-[4-[(1-methylpiperidin-4-yl)amino]phenyl]ethyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 68687635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).