4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-[2-(difluoromethoxy)-4-pyridinyl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile;ethane

C36H35F2N11O — CID 171494024

About 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-[2-(difluoromethoxy)-4-pyridinyl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile;ethane

4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-[2-(difluoromethoxy)-4-pyridinyl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile;ethane (PubChem CID 171494024) has the molecular formula C36H35F2N11O and a molecular weight of 675.75 g/mol. Its IUPAC name is 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-[2-(difluoromethoxy)-4-pyridinyl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile;ethane.

Molecular Properties

• Compound Name: 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-[2-(difluoromethoxy)-4-pyridinyl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile;ethane
• PubChem CID: 171494024
• Molecular Formula: C36H35F2N11O
• Molecular Weight: 675.75 g/mol
• Exact Mass: 675.30
• IUPAC Name: 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-[2-(difluoromethoxy)-4-pyridinyl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile;ethane
• SMILES: CC.N#Cc1nccc(NC2CCN(Cc3ccc(-n4c(-c5cccnc5N)nc5ccc(-c6ccnc(OC(F)F)c6)nc54)cc3)CC2)n1
• InChI: InChI=1S/C34H29F2N11O.C2H6/c35-34(36)48-30-18-22(9-14-40-30)26-7-8-27-33(43-26)47(32(44-27)25-2-1-13-41-31(25)38)24-5-3-21(4-6-24)20-46-16-11-23(12-17-46)42-28-10-15-39-29(19-37)45-28;1-2/h1-10,13-15,18,23,34H,11-12,16-17,20H2,(H2,38,41)(H,39,42,45);1-2H3
• InChIKey: ZAXUSIJQBYEHPI-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 156.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	675.75
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-[2-(difluoromethoxy)-4-pyridinyl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile;ethane (CID 171494024) is 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-[2-(difluoromethoxy)-4-pyridinyl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile;ethane.

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

The canonical SMILES for 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-[2-(difluoromethoxy)-4-pyridinyl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile;ethane is CC.N#Cc1nccc(NC2CCN(Cc3ccc(-n4c(-c5cccnc5N)nc5ccc(-c6ccnc(OC(F)F)c6)nc54)cc3)CC2)n1.

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

The InChIKey is ZAXUSIJQBYEHPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29F2N11O.C2H6/c35-34(36)48-30-18-22(9-14-40-30)26-7-8-27-33(43-26)47(32(44-27)25-2-1-13-41-31(25)38)24-5-3-21(4-6-24)20-46-16-11-23(12-17-46)42-28-10-15-39-29(19-37)45-28;1-2/h1-10,13-15,18,23,34H,11-12,16-17,20H2,(H2,38,41)(H,39,42,45);1-2H3.

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

4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-[2-(difluoromethoxy)-4-pyridinyl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile;ethane has a molecular weight of 675.75 g/mol, XLogP of 6.49, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-[2-(difluoromethoxy)-4-pyridinyl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile;ethane is sourced from PubChem (CID 171494024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).