2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-ethylpyrimidin-4-amine

C13H12ClN5 — CID 71267221

IUPAC2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-ethylpyrimidin-4-amine
SMILESCCNc1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1
InChIInChI=1S/C13H12ClN5/c1-2-15-11-3-4-16-13(19-11)10-7-18-12-9(10)5-8(14)6-17-12/h3-7H,2H2,1H3,(H,17,18)(H,15,16,19)
InChIKeyKSQMQSOSVNBIMS-UHFFFAOYSA-N
MW273.73 g/mol
LogP3.11
Rot. Bonds3

About 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-ethylpyrimidin-4-amine

2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-ethylpyrimidin-4-amine (PubChem CID 71267221) has the molecular formula C13H12ClN5 and a molecular weight of 273.73 g/mol. Its IUPAC name is 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-ethylpyrimidin-4-amine.

Molecular Properties

Compound Name2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-ethylpyrimidin-4-amine
PubChem CID71267221
Molecular FormulaC13H12ClN5
Molecular Weight273.73 g/mol
Exact Mass273.08
IUPAC Name2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-ethylpyrimidin-4-amine
SMILESCCNc1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1
InChIInChI=1S/C13H12ClN5/c1-2-15-11-3-4-16-13(19-11)10-7-18-12-9(10)5-8(14)6-17-12/h3-7H,2H2,1H3,(H,17,18)(H,15,16,19)
InChIKeyKSQMQSOSVNBIMS-UHFFFAOYSA-N
XLogP3.11
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.73
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-ethylpyrimidin-4-amine?
The IUPAC name of 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-ethylpyrimidin-4-amine (CID 71267221) is 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-ethylpyrimidin-4-amine.
What is the SMILES notation for 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-ethylpyrimidin-4-amine?
The canonical SMILES for 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-ethylpyrimidin-4-amine is CCNc1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1.
What is the InChIKey of 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-ethylpyrimidin-4-amine?
The InChIKey is KSQMQSOSVNBIMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN5/c1-2-15-11-3-4-16-13(19-11)10-7-18-12-9(10)5-8(14)6-17-12/h3-7H,2H2,1H3,(H,17,18)(H,15,16,19).
What are the key properties of 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-ethylpyrimidin-4-amine?
2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-ethylpyrimidin-4-amine has a molecular weight of 273.73 g/mol, XLogP of 3.11, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-ethylpyrimidin-4-amine is sourced from PubChem (CID 71267221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).