2-(oxan-4-yloxy)-5-[2-(1-piperidin-4-ylpyrazol-4-yl)thieno[3,2-b]pyridin-7-yl]benzonitrile

C27H27N5O2S — CID 71679363

IUPAC2-(oxan-4-yloxy)-5-[2-(1-piperidin-4-ylpyrazol-4-yl)thieno[3,2-b]pyridin-7-yl]benzonitrile
SMILESN#Cc1cc(-c2ccnc3cc(-c4cnn(C5CCNCC5)c4)sc23)ccc1OC1CCOCC1
InChIInChI=1S/C27H27N5O2S/c28-15-19-13-18(1-2-25(19)34-22-6-11-33-12-7-22)23-5-10-30-24-14-26(35-27(23)24)20-16-31-32(17-20)21-3-8-29-9-4-21/h1-2,5,10,13-14,16-17,21-22,29H,3-4,6-9,11-12H2
InChIKeyBRHHAHKPHLKBRT-UHFFFAOYSA-N
MW485.61 g/mol
LogP5.18
Rot. Bonds5

About 2-(oxan-4-yloxy)-5-[2-(1-piperidin-4-ylpyrazol-4-yl)thieno[3,2-b]pyridin-7-yl]benzonitrile

2-(oxan-4-yloxy)-5-[2-(1-piperidin-4-ylpyrazol-4-yl)thieno[3,2-b]pyridin-7-yl]benzonitrile (PubChem CID 71679363) has the molecular formula C27H27N5O2S and a molecular weight of 485.61 g/mol. Its IUPAC name is 2-(oxan-4-yloxy)-5-[2-(1-piperidin-4-ylpyrazol-4-yl)thieno[3,2-b]pyridin-7-yl]benzonitrile.

Molecular Properties

Compound Name2-(oxan-4-yloxy)-5-[2-(1-piperidin-4-ylpyrazol-4-yl)thieno[3,2-b]pyridin-7-yl]benzonitrile
PubChem CID71679363
Molecular FormulaC27H27N5O2S
Molecular Weight485.61 g/mol
Exact Mass485.19
IUPAC Name2-(oxan-4-yloxy)-5-[2-(1-piperidin-4-ylpyrazol-4-yl)thieno[3,2-b]pyridin-7-yl]benzonitrile
SMILESN#Cc1cc(-c2ccnc3cc(-c4cnn(C5CCNCC5)c4)sc23)ccc1OC1CCOCC1
InChIInChI=1S/C27H27N5O2S/c28-15-19-13-18(1-2-25(19)34-22-6-11-33-12-7-22)23-5-10-30-24-14-26(35-27(23)24)20-16-31-32(17-20)21-3-8-29-9-4-21/h1-2,5,10,13-14,16-17,21-22,29H,3-4,6-9,11-12H2
InChIKeyBRHHAHKPHLKBRT-UHFFFAOYSA-N
XLogP5.18
TPSA84.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.61
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

5-[2-(1-tert-butylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 118537430
2-(1-cyclobutylpyrazol-4-yl)-7-[1-cyclopropyl-3-(oxan-4-yl)pyrazol-4-yl]oxythieno[3,2-b]pyridine
CID 156552887
5-[2-(4-morpholin-4-ylphenyl)furo[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile
CID 71679191
4-[7-[3-cyano-4-(oxan-4-yloxy)phenyl]furo[3,2-b]pyridin-2-yl]-N-[(3R)-piperidin-3-yl]benzamide
CID 134565858
5-[2-(2-hydroxy-2,3-dihydro-1H-benzimidazol-5-yl)furo[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile
CID 123223380
2-(oxan-4-yloxy)-5-[2-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile
CID 118537365
2-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]amino]pyridine-4-carbonitrile
CID 71295188
2-(oxolan-3-yloxy)-5-[2-[4-(piperazine-1-carbonyl)phenyl]furo[3,2-b]pyridin-7-yl]benzonitrile
CID 71677846
5-[3-ethenyl-2-[(4-morpholin-4-ylphenyl)methylamino]-4-pyridinyl]-2-(oxan-4-yloxy)benzonitrile
CID 118563775
5-[2-(3-morpholin-4-ylphenyl)furo[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile
CID 71664625
5-[5-(4-cyanophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile
CID 71569845
5-[2-[4-(3-hydroxyoxetan-3-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 118537675

Frequently Asked Questions

What is the IUPAC name of 2-(oxan-4-yloxy)-5-[2-(1-piperidin-4-ylpyrazol-4-yl)thieno[3,2-b]pyridin-7-yl]benzonitrile?
The IUPAC name of 2-(oxan-4-yloxy)-5-[2-(1-piperidin-4-ylpyrazol-4-yl)thieno[3,2-b]pyridin-7-yl]benzonitrile (CID 71679363) is 2-(oxan-4-yloxy)-5-[2-(1-piperidin-4-ylpyrazol-4-yl)thieno[3,2-b]pyridin-7-yl]benzonitrile.
What is the SMILES notation for 2-(oxan-4-yloxy)-5-[2-(1-piperidin-4-ylpyrazol-4-yl)thieno[3,2-b]pyridin-7-yl]benzonitrile?
The canonical SMILES for 2-(oxan-4-yloxy)-5-[2-(1-piperidin-4-ylpyrazol-4-yl)thieno[3,2-b]pyridin-7-yl]benzonitrile is N#Cc1cc(-c2ccnc3cc(-c4cnn(C5CCNCC5)c4)sc23)ccc1OC1CCOCC1.
What is the InChIKey of 2-(oxan-4-yloxy)-5-[2-(1-piperidin-4-ylpyrazol-4-yl)thieno[3,2-b]pyridin-7-yl]benzonitrile?
The InChIKey is BRHHAHKPHLKBRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O2S/c28-15-19-13-18(1-2-25(19)34-22-6-11-33-12-7-22)23-5-10-30-24-14-26(35-27(23)24)20-16-31-32(17-20)21-3-8-29-9-4-21/h1-2,5,10,13-14,16-17,21-22,29H,3-4,6-9,11-12H2.
What are the key properties of 2-(oxan-4-yloxy)-5-[2-(1-piperidin-4-ylpyrazol-4-yl)thieno[3,2-b]pyridin-7-yl]benzonitrile?
2-(oxan-4-yloxy)-5-[2-(1-piperidin-4-ylpyrazol-4-yl)thieno[3,2-b]pyridin-7-yl]benzonitrile has a molecular weight of 485.61 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-4-yloxy)-5-[2-(1-piperidin-4-ylpyrazol-4-yl)thieno[3,2-b]pyridin-7-yl]benzonitrile is sourced from PubChem (CID 71679363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).