3,6-diamino-2-(4-ethylpiperazine-1-carbonyl)-4-propan-2-ylthieno[2,3-b]pyridine-5-carbonitrile

C18H24N6OS — CID 21232655

IUPAC3,6-diamino-2-(4-ethylpiperazine-1-carbonyl)-4-propan-2-ylthieno[2,3-b]pyridine-5-carbonitrile
SMILESCCN1CCN(C(=O)c2sc3nc(N)c(C#N)c(C(C)C)c3c2N)CC1
InChIInChI=1S/C18H24N6OS/c1-4-23-5-7-24(8-6-23)18(25)15-14(20)13-12(10(2)3)11(9-19)16(21)22-17(13)26-15/h10H,4-8,20H2,1-3H3,(H2,21,22)
InChIKeyXWKZPJHMWHXLGM-UHFFFAOYSA-N
MW372.50 g/mol
LogP2.23
Rot. Bonds3

About 3,6-diamino-2-(4-ethylpiperazine-1-carbonyl)-4-propan-2-ylthieno[2,3-b]pyridine-5-carbonitrile

3,6-diamino-2-(4-ethylpiperazine-1-carbonyl)-4-propan-2-ylthieno[2,3-b]pyridine-5-carbonitrile (PubChem CID 21232655) has the molecular formula C18H24N6OS and a molecular weight of 372.50 g/mol. Its IUPAC name is 3,6-diamino-2-(4-ethylpiperazine-1-carbonyl)-4-propan-2-ylthieno[2,3-b]pyridine-5-carbonitrile.

Molecular Properties

Compound Name3,6-diamino-2-(4-ethylpiperazine-1-carbonyl)-4-propan-2-ylthieno[2,3-b]pyridine-5-carbonitrile
PubChem CID21232655
Molecular FormulaC18H24N6OS
Molecular Weight372.50 g/mol
Exact Mass372.17
IUPAC Name3,6-diamino-2-(4-ethylpiperazine-1-carbonyl)-4-propan-2-ylthieno[2,3-b]pyridine-5-carbonitrile
SMILESCCN1CCN(C(=O)c2sc3nc(N)c(C#N)c(C(C)C)c3c2N)CC1
InChIInChI=1S/C18H24N6OS/c1-4-23-5-7-24(8-6-23)18(25)15-14(20)13-12(10(2)3)11(9-19)16(21)22-17(13)26-15/h10H,4-8,20H2,1-3H3,(H2,21,22)
InChIKeyXWKZPJHMWHXLGM-UHFFFAOYSA-N
XLogP2.23
TPSA112.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.50
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3,6-diamino-2-(4-ethylpiperazine-1-carbonyl)-4-propan-2-ylthieno[2,3-b]pyridine-5-carbonitrile?
The IUPAC name of 3,6-diamino-2-(4-ethylpiperazine-1-carbonyl)-4-propan-2-ylthieno[2,3-b]pyridine-5-carbonitrile (CID 21232655) is 3,6-diamino-2-(4-ethylpiperazine-1-carbonyl)-4-propan-2-ylthieno[2,3-b]pyridine-5-carbonitrile.
What is the SMILES notation for 3,6-diamino-2-(4-ethylpiperazine-1-carbonyl)-4-propan-2-ylthieno[2,3-b]pyridine-5-carbonitrile?
The canonical SMILES for 3,6-diamino-2-(4-ethylpiperazine-1-carbonyl)-4-propan-2-ylthieno[2,3-b]pyridine-5-carbonitrile is CCN1CCN(C(=O)c2sc3nc(N)c(C#N)c(C(C)C)c3c2N)CC1.
What is the InChIKey of 3,6-diamino-2-(4-ethylpiperazine-1-carbonyl)-4-propan-2-ylthieno[2,3-b]pyridine-5-carbonitrile?
The InChIKey is XWKZPJHMWHXLGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6OS/c1-4-23-5-7-24(8-6-23)18(25)15-14(20)13-12(10(2)3)11(9-19)16(21)22-17(13)26-15/h10H,4-8,20H2,1-3H3,(H2,21,22).
What are the key properties of 3,6-diamino-2-(4-ethylpiperazine-1-carbonyl)-4-propan-2-ylthieno[2,3-b]pyridine-5-carbonitrile?
3,6-diamino-2-(4-ethylpiperazine-1-carbonyl)-4-propan-2-ylthieno[2,3-b]pyridine-5-carbonitrile has a molecular weight of 372.50 g/mol, XLogP of 2.23, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-diamino-2-(4-ethylpiperazine-1-carbonyl)-4-propan-2-ylthieno[2,3-b]pyridine-5-carbonitrile is sourced from PubChem (CID 21232655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).