4-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine

C17H12ClN5 — CID 129206987

IUPAC4-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine
SMILESNc1nccc(-c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)n1
InChIInChI=1S/C17H12ClN5/c18-12-3-1-10(2-4-12)11-7-13-14(9-22-16(13)21-8-11)15-5-6-20-17(19)23-15/h1-9H,(H,21,22)(H2,19,20,23)
InChIKeyGJHHGLCAFGSVNF-UHFFFAOYSA-N
MW321.77 g/mol
LogP3.92
Rot. Bonds2

About 4-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine

4-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine (PubChem CID 129206987) has the molecular formula C17H12ClN5 and a molecular weight of 321.77 g/mol. Its IUPAC name is 4-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine
PubChem CID129206987
Molecular FormulaC17H12ClN5
Molecular Weight321.77 g/mol
Exact Mass321.08
IUPAC Name4-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine
SMILESNc1nccc(-c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)n1
InChIInChI=1S/C17H12ClN5/c18-12-3-1-10(2-4-12)11-7-13-14(9-22-16(13)21-8-11)15-5-6-20-17(19)23-15/h1-9H,(H,21,22)(H2,19,20,23)
InChIKeyGJHHGLCAFGSVNF-UHFFFAOYSA-N
XLogP3.92
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.77
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine?
The IUPAC name of 4-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine (CID 129206987) is 4-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine?
The canonical SMILES for 4-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine is Nc1nccc(-c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)n1.
What is the InChIKey of 4-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine?
The InChIKey is GJHHGLCAFGSVNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN5/c18-12-3-1-10(2-4-12)11-7-13-14(9-22-16(13)21-8-11)15-5-6-20-17(19)23-15/h1-9H,(H,21,22)(H2,19,20,23).
What are the key properties of 4-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine?
4-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine has a molecular weight of 321.77 g/mol, XLogP of 3.92, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 129206987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).