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

C28H26FN11 — CID 171496337

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

4-[[1-[2-(2-amino-3-pyridinyl)-5-[6-(1-fluoroethyl)-3-pyridinyl]imidazo[4,5-b]pyridin-3-yl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile (PubChem CID 171496337) has the molecular formula C28H26FN11 and a molecular weight of 535.59 g/mol. Its IUPAC name is 4-[[1-[2-(2-amino-3-pyridinyl)-5-[6-(1-fluoroethyl)-3-pyridinyl]imidazo[4,5-b]pyridin-3-yl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile.

Molecular Properties

• Compound Name: 4-[[1-[2-(2-amino-3-pyridinyl)-5-[6-(1-fluoroethyl)-3-pyridinyl]imidazo[4,5-b]pyridin-3-yl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile
• PubChem CID: 171496337
• Molecular Formula: C28H26FN11
• Molecular Weight: 535.59 g/mol
• Exact Mass: 535.24
• IUPAC Name: 4-[[1-[2-(2-amino-3-pyridinyl)-5-[6-(1-fluoroethyl)-3-pyridinyl]imidazo[4,5-b]pyridin-3-yl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile
• SMILES: CC(F)c1ccc(-c2ccc3nc(-c4cccnc4N)n(N4CCC(Nc5ccnc(C#N)n5)CC4)c3n2)cn1
• InChI: InChI=1S/C28H26FN11/c1-17(29)21-5-4-18(16-34-21)22-6-7-23-28(36-22)40(27(37-23)20-3-2-11-33-26(20)31)39-13-9-19(10-14-39)35-24-8-12-32-25(15-30)38-24/h2-8,11-12,16-17,19H,9-10,13-14H2,1H3,(H2,31,33)(H,32,35,38)
• InChIKey: MGUVMPQTVNIRFG-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 147.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.59
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 4-[[1-[2-(2-amino-3-pyridinyl)-5-[6-(1-fluoroethyl)-3-pyridinyl]imidazo[4,5-b]pyridin-3-yl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile (CID 171496337) is 4-[[1-[2-(2-amino-3-pyridinyl)-5-[6-(1-fluoroethyl)-3-pyridinyl]imidazo[4,5-b]pyridin-3-yl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile.

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

The canonical SMILES for 4-[[1-[2-(2-amino-3-pyridinyl)-5-[6-(1-fluoroethyl)-3-pyridinyl]imidazo[4,5-b]pyridin-3-yl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile is CC(F)c1ccc(-c2ccc3nc(-c4cccnc4N)n(N4CCC(Nc5ccnc(C#N)n5)CC4)c3n2)cn1.

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

The InChIKey is MGUVMPQTVNIRFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN11/c1-17(29)21-5-4-18(16-34-21)22-6-7-23-28(36-22)40(27(37-23)20-3-2-11-33-26(20)31)39-13-9-19(10-14-39)35-24-8-12-32-25(15-30)38-24/h2-8,11-12,16-17,19H,9-10,13-14H2,1H3,(H2,31,33)(H,32,35,38).

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

4-[[1-[2-(2-amino-3-pyridinyl)-5-[6-(1-fluoroethyl)-3-pyridinyl]imidazo[4,5-b]pyridin-3-yl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile has a molecular weight of 535.59 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[2-(2-amino-3-pyridinyl)-5-[6-(1-fluoroethyl)-3-pyridinyl]imidazo[4,5-b]pyridin-3-yl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile is sourced from PubChem (CID 171496337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).