4-[2-[3-[4-([1,3]thiazolo[4,5-b]pyridin-2-yl)phenyl]-1H-pyrazol-5-yl]pyrimidin-5-yl]benzonitrile

C26H15N7S — CID 138454650

IUPAC4-[2-[3-[4-([1,3]thiazolo[4,5-b]pyridin-2-yl)phenyl]-1H-pyrazol-5-yl]pyrimidin-5-yl]benzonitrile
SMILESN#Cc1ccc(-c2cnc(-c3cc(-c4ccc(-c5nc6ncccc6s5)cc4)n[nH]3)nc2)cc1
InChIInChI=1S/C26H15N7S/c27-13-16-3-5-17(6-4-16)20-14-29-24(30-15-20)22-12-21(32-33-22)18-7-9-19(10-8-18)26-31-25-23(34-26)2-1-11-28-25/h1-12,14-15H,(H,32,33)
InChIKeyAESATKXCQZHCIW-UHFFFAOYSA-N
MW457.52 g/mol
LogP5.74
Rot. Bonds4

About 4-[2-[3-[4-([1,3]thiazolo[4,5-b]pyridin-2-yl)phenyl]-1H-pyrazol-5-yl]pyrimidin-5-yl]benzonitrile

4-[2-[3-[4-([1,3]thiazolo[4,5-b]pyridin-2-yl)phenyl]-1H-pyrazol-5-yl]pyrimidin-5-yl]benzonitrile (PubChem CID 138454650) has the molecular formula C26H15N7S and a molecular weight of 457.52 g/mol. Its IUPAC name is 4-[2-[3-[4-([1,3]thiazolo[4,5-b]pyridin-2-yl)phenyl]-1H-pyrazol-5-yl]pyrimidin-5-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-[3-[4-([1,3]thiazolo[4,5-b]pyridin-2-yl)phenyl]-1H-pyrazol-5-yl]pyrimidin-5-yl]benzonitrile
PubChem CID138454650
Molecular FormulaC26H15N7S
Molecular Weight457.52 g/mol
Exact Mass457.11
IUPAC Name4-[2-[3-[4-([1,3]thiazolo[4,5-b]pyridin-2-yl)phenyl]-1H-pyrazol-5-yl]pyrimidin-5-yl]benzonitrile
SMILESN#Cc1ccc(-c2cnc(-c3cc(-c4ccc(-c5nc6ncccc6s5)cc4)n[nH]3)nc2)cc1
InChIInChI=1S/C26H15N7S/c27-13-16-3-5-17(6-4-16)20-14-29-24(30-15-20)22-12-21(32-33-22)18-7-9-19(10-8-18)26-31-25-23(34-26)2-1-11-28-25/h1-12,14-15H,(H,32,33)
InChIKeyAESATKXCQZHCIW-UHFFFAOYSA-N
XLogP5.74
TPSA104.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.52
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-[4-([1,3]thiazolo[4,5-b]pyridin-2-yl)phenyl]-1H-pyrazol-5-yl]pyrimidin-5-yl]benzonitrile?
The IUPAC name of 4-[2-[3-[4-([1,3]thiazolo[4,5-b]pyridin-2-yl)phenyl]-1H-pyrazol-5-yl]pyrimidin-5-yl]benzonitrile (CID 138454650) is 4-[2-[3-[4-([1,3]thiazolo[4,5-b]pyridin-2-yl)phenyl]-1H-pyrazol-5-yl]pyrimidin-5-yl]benzonitrile.
What is the SMILES notation for 4-[2-[3-[4-([1,3]thiazolo[4,5-b]pyridin-2-yl)phenyl]-1H-pyrazol-5-yl]pyrimidin-5-yl]benzonitrile?
The canonical SMILES for 4-[2-[3-[4-([1,3]thiazolo[4,5-b]pyridin-2-yl)phenyl]-1H-pyrazol-5-yl]pyrimidin-5-yl]benzonitrile is N#Cc1ccc(-c2cnc(-c3cc(-c4ccc(-c5nc6ncccc6s5)cc4)n[nH]3)nc2)cc1.
What is the InChIKey of 4-[2-[3-[4-([1,3]thiazolo[4,5-b]pyridin-2-yl)phenyl]-1H-pyrazol-5-yl]pyrimidin-5-yl]benzonitrile?
The InChIKey is AESATKXCQZHCIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15N7S/c27-13-16-3-5-17(6-4-16)20-14-29-24(30-15-20)22-12-21(32-33-22)18-7-9-19(10-8-18)26-31-25-23(34-26)2-1-11-28-25/h1-12,14-15H,(H,32,33).
What are the key properties of 4-[2-[3-[4-([1,3]thiazolo[4,5-b]pyridin-2-yl)phenyl]-1H-pyrazol-5-yl]pyrimidin-5-yl]benzonitrile?
4-[2-[3-[4-([1,3]thiazolo[4,5-b]pyridin-2-yl)phenyl]-1H-pyrazol-5-yl]pyrimidin-5-yl]benzonitrile has a molecular weight of 457.52 g/mol, XLogP of 5.74, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-[4-([1,3]thiazolo[4,5-b]pyridin-2-yl)phenyl]-1H-pyrazol-5-yl]pyrimidin-5-yl]benzonitrile is sourced from PubChem (CID 138454650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).