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

C19H13N5S — CID 129206995

IUPAC4-[5-(1-benzothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine
SMILESNc1nccc(-c2c[nH]c3ncc(-c4cc5ccccc5s4)cc23)n1
InChIInChI=1S/C19H13N5S/c20-19-21-6-5-15(24-19)14-10-23-18-13(14)7-12(9-22-18)17-8-11-3-1-2-4-16(11)25-17/h1-10H,(H,22,23)(H2,20,21,24)
InChIKeyAJQWHEHMQASSNJ-UHFFFAOYSA-N
MW343.42 g/mol
LogP4.48
Rot. Bonds2

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

4-[5-(1-benzothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine (PubChem CID 129206995) has the molecular formula C19H13N5S and a molecular weight of 343.42 g/mol. Its IUPAC name is 4-[5-(1-benzothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[5-(1-benzothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine
PubChem CID129206995
Molecular FormulaC19H13N5S
Molecular Weight343.42 g/mol
Exact Mass343.09
IUPAC Name4-[5-(1-benzothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine
SMILESNc1nccc(-c2c[nH]c3ncc(-c4cc5ccccc5s4)cc23)n1
InChIInChI=1S/C19H13N5S/c20-19-21-6-5-15(24-19)14-10-23-18-13(14)7-12(9-22-18)17-8-11-3-1-2-4-16(11)25-17/h1-10H,(H,22,23)(H2,20,21,24)
InChIKeyAJQWHEHMQASSNJ-UHFFFAOYSA-N
XLogP4.48
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(1-benzothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine?
The IUPAC name of 4-[5-(1-benzothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine (CID 129206995) is 4-[5-(1-benzothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-[5-(1-benzothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine?
The canonical SMILES for 4-[5-(1-benzothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine is Nc1nccc(-c2c[nH]c3ncc(-c4cc5ccccc5s4)cc23)n1.
What is the InChIKey of 4-[5-(1-benzothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine?
The InChIKey is AJQWHEHMQASSNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N5S/c20-19-21-6-5-15(24-19)14-10-23-18-13(14)7-12(9-22-18)17-8-11-3-1-2-4-16(11)25-17/h1-10H,(H,22,23)(H2,20,21,24).
What are the key properties of 4-[5-(1-benzothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine?
4-[5-(1-benzothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine has a molecular weight of 343.42 g/mol, XLogP of 4.48, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1-benzothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 129206995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).