4-[[1-[[4-[2-(2-amino-3-pyridinyl)-6-bromo-5-(4-fluorophenyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile

C34H28BrFN10 — CID 171495705

About 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-6-bromo-5-(4-fluorophenyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile

4-[[1-[[4-[2-(2-amino-3-pyridinyl)-6-bromo-5-(4-fluorophenyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile (PubChem CID 171495705) has the molecular formula C34H28BrFN10 and a molecular weight of 675.57 g/mol. Its IUPAC name is 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-6-bromo-5-(4-fluorophenyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile.

Molecular Properties

• Compound Name: 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-6-bromo-5-(4-fluorophenyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile
• PubChem CID: 171495705
• Molecular Formula: C34H28BrFN10
• Molecular Weight: 675.57 g/mol
• Exact Mass: 674.17
• IUPAC Name: 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-6-bromo-5-(4-fluorophenyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile
• SMILES: N#Cc1nccc(NC2CCN(Cc3ccc(-n4c(-c5cccnc5N)nc5cc(Br)c(-c6ccc(F)cc6)nc54)cc3)CC2)n1
• InChI: InChI=1S/C34H28BrFN10/c35-27-18-28-34(44-31(27)22-5-7-23(36)8-6-22)46(33(42-28)26-2-1-14-40-32(26)38)25-9-3-21(4-10-25)20-45-16-12-24(13-17-45)41-29-11-15-39-30(19-37)43-29/h1-11,14-15,18,24H,12-13,16-17,20H2,(H2,38,40)(H,39,41,43)
• InChIKey: WVPLLDOWWRDQRC-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 134.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.57
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-6-bromo-5-(4-fluorophenyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile?

The IUPAC name of 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-6-bromo-5-(4-fluorophenyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile (CID 171495705) is 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-6-bromo-5-(4-fluorophenyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile.

What is the SMILES notation for 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-6-bromo-5-(4-fluorophenyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile?

The canonical SMILES for 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-6-bromo-5-(4-fluorophenyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile is N#Cc1nccc(NC2CCN(Cc3ccc(-n4c(-c5cccnc5N)nc5cc(Br)c(-c6ccc(F)cc6)nc54)cc3)CC2)n1.

What is the InChIKey of 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-6-bromo-5-(4-fluorophenyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile?

The InChIKey is WVPLLDOWWRDQRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28BrFN10/c35-27-18-28-34(44-31(27)22-5-7-23(36)8-6-22)46(33(42-28)26-2-1-14-40-32(26)38)25-9-3-21(4-10-25)20-45-16-12-24(13-17-45)41-29-11-15-39-30(19-37)43-29/h1-11,14-15,18,24H,12-13,16-17,20H2,(H2,38,40)(H,39,41,43).

What are the key properties of 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-6-bromo-5-(4-fluorophenyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile?

4-[[1-[[4-[2-(2-amino-3-pyridinyl)-6-bromo-5-(4-fluorophenyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile has a molecular weight of 675.57 g/mol, XLogP of 6.37, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-6-bromo-5-(4-fluorophenyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile is sourced from PubChem (CID 171495705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).