3-amino-6-(methylamino)-N-[2-(4-piperazin-1-ylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide

C21H26N6OS — CID 147122622

IUPAC3-amino-6-(methylamino)-N-[2-(4-piperazin-1-ylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide
SMILESCNc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)cc3)sc2n1
InChIInChI=1S/C21H26N6OS/c1-23-17-7-6-16-18(22)19(29-21(16)26-17)20(28)25-9-8-14-2-4-15(5-3-14)27-12-10-24-11-13-27/h2-7,24H,8-13,22H2,1H3,(H,23,26)(H,25,28)
InChIKeyBORFAYTZWFSOSL-UHFFFAOYSA-N
MW410.55 g/mol
LogP2.30
Rot. Bonds6

About 3-amino-6-(methylamino)-N-[2-(4-piperazin-1-ylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide

3-amino-6-(methylamino)-N-[2-(4-piperazin-1-ylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 147122622) has the molecular formula C21H26N6OS and a molecular weight of 410.55 g/mol. Its IUPAC name is 3-amino-6-(methylamino)-N-[2-(4-piperazin-1-ylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-(methylamino)-N-[2-(4-piperazin-1-ylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide
PubChem CID147122622
Molecular FormulaC21H26N6OS
Molecular Weight410.55 g/mol
Exact Mass410.19
IUPAC Name3-amino-6-(methylamino)-N-[2-(4-piperazin-1-ylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide
SMILESCNc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)cc3)sc2n1
InChIInChI=1S/C21H26N6OS/c1-23-17-7-6-16-18(22)19(29-21(16)26-17)20(28)25-9-8-14-2-4-15(5-3-14)27-12-10-24-11-13-27/h2-7,24H,8-13,22H2,1H3,(H,23,26)(H,25,28)
InChIKeyBORFAYTZWFSOSL-UHFFFAOYSA-N
XLogP2.30
TPSA95.31 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.55
LogP ≤ 52.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-(methylamino)-N-[2-(4-piperazin-1-ylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 3-amino-6-(methylamino)-N-[2-(4-piperazin-1-ylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide (CID 147122622) is 3-amino-6-(methylamino)-N-[2-(4-piperazin-1-ylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 3-amino-6-(methylamino)-N-[2-(4-piperazin-1-ylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3-amino-6-(methylamino)-N-[2-(4-piperazin-1-ylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide is CNc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)cc3)sc2n1.
What is the InChIKey of 3-amino-6-(methylamino)-N-[2-(4-piperazin-1-ylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is BORFAYTZWFSOSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6OS/c1-23-17-7-6-16-18(22)19(29-21(16)26-17)20(28)25-9-8-14-2-4-15(5-3-14)27-12-10-24-11-13-27/h2-7,24H,8-13,22H2,1H3,(H,23,26)(H,25,28).
What are the key properties of 3-amino-6-(methylamino)-N-[2-(4-piperazin-1-ylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide?
3-amino-6-(methylamino)-N-[2-(4-piperazin-1-ylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 410.55 g/mol, XLogP of 2.30, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-(methylamino)-N-[2-(4-piperazin-1-ylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 147122622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).