6-[1-[1-[2-(2-amino-3-pyridinyl)-6-phenylimidazo[4,5-b]pyridin-3-yl]but-3-enyl]piperidin-4-yl]oxypyridine-3-carbonitrile

C32H30N8O — CID 174284571

IUPAC6-[1-[1-[2-(2-amino-3-pyridinyl)-6-phenylimidazo[4,5-b]pyridin-3-yl]but-3-enyl]piperidin-4-yl]oxypyridine-3-carbonitrile
SMILESC=CCC(N1CCC(Oc2ccc(C#N)cn2)CC1)n1c(-c2cccnc2N)nc2cc(-c3ccccc3)cnc21
InChIInChI=1S/C32H30N8O/c1-2-7-29(39-16-13-25(14-17-39)41-28-12-11-22(19-33)20-36-28)40-31(26-10-6-15-35-30(26)34)38-27-18-24(21-37-32(27)40)23-8-4-3-5-9-23/h2-6,8-12,15,18,20-21,25,29H,1,7,13-14,16-17H2,(H2,34,35)
InChIKeyOIUIYMLKJYJACW-UHFFFAOYSA-N
MW542.65 g/mol
LogP5.63
Rot. Bonds8

About 6-[1-[1-[2-(2-amino-3-pyridinyl)-6-phenylimidazo[4,5-b]pyridin-3-yl]but-3-enyl]piperidin-4-yl]oxypyridine-3-carbonitrile

6-[1-[1-[2-(2-amino-3-pyridinyl)-6-phenylimidazo[4,5-b]pyridin-3-yl]but-3-enyl]piperidin-4-yl]oxypyridine-3-carbonitrile (PubChem CID 174284571) has the molecular formula C32H30N8O and a molecular weight of 542.65 g/mol. Its IUPAC name is 6-[1-[1-[2-(2-amino-3-pyridinyl)-6-phenylimidazo[4,5-b]pyridin-3-yl]but-3-enyl]piperidin-4-yl]oxypyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[1-[1-[2-(2-amino-3-pyridinyl)-6-phenylimidazo[4,5-b]pyridin-3-yl]but-3-enyl]piperidin-4-yl]oxypyridine-3-carbonitrile
PubChem CID174284571
Molecular FormulaC32H30N8O
Molecular Weight542.65 g/mol
Exact Mass542.25
IUPAC Name6-[1-[1-[2-(2-amino-3-pyridinyl)-6-phenylimidazo[4,5-b]pyridin-3-yl]but-3-enyl]piperidin-4-yl]oxypyridine-3-carbonitrile
SMILESC=CCC(N1CCC(Oc2ccc(C#N)cn2)CC1)n1c(-c2cccnc2N)nc2cc(-c3ccccc3)cnc21
InChIInChI=1S/C32H30N8O/c1-2-7-29(39-16-13-25(14-17-39)41-28-12-11-22(19-33)20-36-28)40-31(26-10-6-15-35-30(26)34)38-27-18-24(21-37-32(27)40)23-8-4-3-5-9-23/h2-6,8-12,15,18,20-21,25,29H,1,7,13-14,16-17H2,(H2,34,35)
InChIKeyOIUIYMLKJYJACW-UHFFFAOYSA-N
XLogP5.63
TPSA118.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.65
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[1-[1-[2-(2-amino-3-pyridinyl)-6-phenylimidazo[4,5-b]pyridin-3-yl]but-3-enyl]piperidin-4-yl]oxypyridine-3-carbonitrile?
The IUPAC name of 6-[1-[1-[2-(2-amino-3-pyridinyl)-6-phenylimidazo[4,5-b]pyridin-3-yl]but-3-enyl]piperidin-4-yl]oxypyridine-3-carbonitrile (CID 174284571) is 6-[1-[1-[2-(2-amino-3-pyridinyl)-6-phenylimidazo[4,5-b]pyridin-3-yl]but-3-enyl]piperidin-4-yl]oxypyridine-3-carbonitrile.
What is the SMILES notation for 6-[1-[1-[2-(2-amino-3-pyridinyl)-6-phenylimidazo[4,5-b]pyridin-3-yl]but-3-enyl]piperidin-4-yl]oxypyridine-3-carbonitrile?
The canonical SMILES for 6-[1-[1-[2-(2-amino-3-pyridinyl)-6-phenylimidazo[4,5-b]pyridin-3-yl]but-3-enyl]piperidin-4-yl]oxypyridine-3-carbonitrile is C=CCC(N1CCC(Oc2ccc(C#N)cn2)CC1)n1c(-c2cccnc2N)nc2cc(-c3ccccc3)cnc21.
What is the InChIKey of 6-[1-[1-[2-(2-amino-3-pyridinyl)-6-phenylimidazo[4,5-b]pyridin-3-yl]but-3-enyl]piperidin-4-yl]oxypyridine-3-carbonitrile?
The InChIKey is OIUIYMLKJYJACW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N8O/c1-2-7-29(39-16-13-25(14-17-39)41-28-12-11-22(19-33)20-36-28)40-31(26-10-6-15-35-30(26)34)38-27-18-24(21-37-32(27)40)23-8-4-3-5-9-23/h2-6,8-12,15,18,20-21,25,29H,1,7,13-14,16-17H2,(H2,34,35).
What are the key properties of 6-[1-[1-[2-(2-amino-3-pyridinyl)-6-phenylimidazo[4,5-b]pyridin-3-yl]but-3-enyl]piperidin-4-yl]oxypyridine-3-carbonitrile?
6-[1-[1-[2-(2-amino-3-pyridinyl)-6-phenylimidazo[4,5-b]pyridin-3-yl]but-3-enyl]piperidin-4-yl]oxypyridine-3-carbonitrile has a molecular weight of 542.65 g/mol, XLogP of 5.63, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[1-[2-(2-amino-3-pyridinyl)-6-phenylimidazo[4,5-b]pyridin-3-yl]but-3-enyl]piperidin-4-yl]oxypyridine-3-carbonitrile is sourced from PubChem (CID 174284571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).