4-chloro-5-(2-pyrimidin-2-ylethynyl)-1H-pyrrolo[2,3-b]pyridine

C13H7ClN4 — CID 156786304

IUPAC4-chloro-5-(2-pyrimidin-2-ylethynyl)-1H-pyrrolo[2,3-b]pyridine
SMILESClc1c(C#Cc2ncccn2)cnc2[nH]ccc12
InChIInChI=1S/C13H7ClN4/c14-12-9(2-3-11-15-5-1-6-16-11)8-18-13-10(12)4-7-17-13/h1,4-8H,(H,17,18)
InChIKeySKKUVXZLAOLDNE-UHFFFAOYSA-N
MW254.68 g/mol
LogP2.41
Rot. Bonds

About 4-chloro-5-(2-pyrimidin-2-ylethynyl)-1H-pyrrolo[2,3-b]pyridine

4-chloro-5-(2-pyrimidin-2-ylethynyl)-1H-pyrrolo[2,3-b]pyridine (PubChem CID 156786304) has the molecular formula C13H7ClN4 and a molecular weight of 254.68 g/mol. Its IUPAC name is 4-chloro-5-(2-pyrimidin-2-ylethynyl)-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name4-chloro-5-(2-pyrimidin-2-ylethynyl)-1H-pyrrolo[2,3-b]pyridine
PubChem CID156786304
Molecular FormulaC13H7ClN4
Molecular Weight254.68 g/mol
Exact Mass254.04
IUPAC Name4-chloro-5-(2-pyrimidin-2-ylethynyl)-1H-pyrrolo[2,3-b]pyridine
SMILESClc1c(C#Cc2ncccn2)cnc2[nH]ccc12
InChIInChI=1S/C13H7ClN4/c14-12-9(2-3-11-15-5-1-6-16-11)8-18-13-10(12)4-7-17-13/h1,4-8H,(H,17,18)
InChIKeySKKUVXZLAOLDNE-UHFFFAOYSA-N
XLogP2.41
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.68
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-5-[2-(4-fluorophenyl)ethynyl]-1H-pyrrolo[2,3-b]pyridine
CID 156786408
4-chloro-5-[2-(2,4-difluorophenyl)ethynyl]-1H-pyrrolo[2,3-b]pyridine
CID 156786366
4-chloro-5-[2-(4-methoxyphenyl)ethynyl]-1H-pyrrolo[2,3-b]pyridine
CID 156786375
4-chloro-5-[3-(4-methylphenoxy)prop-1-ynyl]-1H-pyrrolo[2,3-b]pyridine
CID 156786360
4-chloro-5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine
CID 156781483
4-chloro-5-(3-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine
CID 156781518
4-chloro-5-(oxetan-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridine
CID 162760969
5-ethynyl-4-fluoro-1H-pyrrolo[2,3-b]pyridine
CID 74891552
4-[2-[2-[2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)ethynyl]phenyl]ethynyl]-7H-pyrrolo[2,3-d]pyrimidine
CID 68906170
2-[2-[4-(cyclohexylamino)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethynyl]pyridine-3-carbonitrile
CID 156786298
N-cyclohexyl-5-[2-(2-fluorophenyl)ethynyl]-1H-pyrrolo[2,3-b]pyridin-4-amine
CID 156786306
(1R)-1-(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)ethanamine
CID 131183370

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-(2-pyrimidin-2-ylethynyl)-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 4-chloro-5-(2-pyrimidin-2-ylethynyl)-1H-pyrrolo[2,3-b]pyridine (CID 156786304) is 4-chloro-5-(2-pyrimidin-2-ylethynyl)-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 4-chloro-5-(2-pyrimidin-2-ylethynyl)-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 4-chloro-5-(2-pyrimidin-2-ylethynyl)-1H-pyrrolo[2,3-b]pyridine is Clc1c(C#Cc2ncccn2)cnc2[nH]ccc12.
What is the InChIKey of 4-chloro-5-(2-pyrimidin-2-ylethynyl)-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is SKKUVXZLAOLDNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClN4/c14-12-9(2-3-11-15-5-1-6-16-11)8-18-13-10(12)4-7-17-13/h1,4-8H,(H,17,18).
What are the key properties of 4-chloro-5-(2-pyrimidin-2-ylethynyl)-1H-pyrrolo[2,3-b]pyridine?
4-chloro-5-(2-pyrimidin-2-ylethynyl)-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 254.68 g/mol, XLogP of 2.41, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(2-pyrimidin-2-ylethynyl)-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 156786304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).