3-amino-N-[2-(3,5-difluoro-4-piperazin-1-ylphenyl)ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide

C21H23F2N5OS — CID 155553020

IUPAC3-amino-N-[2-(3,5-difluoro-4-piperazin-1-ylphenyl)ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide
SMILESCc1ccc2c(N)c(C(=O)NCCc3cc(F)c(N4CCNCC4)c(F)c3)sc2n1
InChIInChI=1S/C21H23F2N5OS/c1-12-2-3-14-17(24)19(30-21(14)27-12)20(29)26-5-4-13-10-15(22)18(16(23)11-13)28-8-6-25-7-9-28/h2-3,10-11,25H,4-9,24H2,1H3,(H,26,29)
InChIKeyZASHZDCDYRYABJ-UHFFFAOYSA-N
MW431.51 g/mol
LogP2.85
Rot. Bonds5

About 3-amino-N-[2-(3,5-difluoro-4-piperazin-1-ylphenyl)ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide

3-amino-N-[2-(3,5-difluoro-4-piperazin-1-ylphenyl)ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide (PubChem CID 155553020) has the molecular formula C21H23F2N5OS and a molecular weight of 431.51 g/mol. Its IUPAC name is 3-amino-N-[2-(3,5-difluoro-4-piperazin-1-ylphenyl)ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[2-(3,5-difluoro-4-piperazin-1-ylphenyl)ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide
PubChem CID155553020
Molecular FormulaC21H23F2N5OS
Molecular Weight431.51 g/mol
Exact Mass431.16
IUPAC Name3-amino-N-[2-(3,5-difluoro-4-piperazin-1-ylphenyl)ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide
SMILESCc1ccc2c(N)c(C(=O)NCCc3cc(F)c(N4CCNCC4)c(F)c3)sc2n1
InChIInChI=1S/C21H23F2N5OS/c1-12-2-3-14-17(24)19(30-21(14)27-12)20(29)26-5-4-13-10-15(22)18(16(23)11-13)28-8-6-25-7-9-28/h2-3,10-11,25H,4-9,24H2,1H3,(H,26,29)
InChIKeyZASHZDCDYRYABJ-UHFFFAOYSA-N
XLogP2.85
TPSA83.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-amino-N-[2-(3-ethoxy-4-piperazin-1-ylphenyl)ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide
CID 153310983
3-amino-N-[2-[4-(2,8-diazaspiro[4.5]decan-2-yl)phenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide
CID 146855503
3-amino-N-[2-[4-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)-3-fluorophenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide
CID 153311035
3-amino-6-methyl-N-[2-[4-[(2S)-2-methylpiperazin-1-yl]phenyl]ethyl]thieno[2,3-b]pyridine-2-carboxamide
CID 153311036
3-amino-N-[2-(4-bromo-2,5-difluorophenyl)ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide
CID 130302975
N-[2-(3-acetylphenyl)ethyl]-3-amino-6-methylthieno[2,3-b]pyridine-2-carboxamide
CID 158878428
3-amino-N-[(2S)-5,8-difluoro-6-piperazin-1-yl-1,2,3,4-tetrahydronaphthalen-2-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide
CID 137480560
3-amino-N-[2-[4-(2,9-diazaspiro[4.5]decan-2-yl)phenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide
CID 155548649
N-[2-[4-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-2,5-difluorophenyl]ethyl]-3-amino-6-methylthieno[2,3-b]pyridine-2-carboxamide;hydrochloride
CID 155510581
3-amino-6-methyl-N-[2-[4-(1-methylpiperidin-4-yl)phenyl]ethyl]thieno[2,3-b]pyridine-2-carboxamide
CID 167148190
2-[3-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]phenyl]acetic acid;hydrochloride
CID 155556827
3-amino-N-[2-[4-[(3S)-3-ethylpyrrolidin-1-yl]phenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide
CID 157264578

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[2-(3,5-difluoro-4-piperazin-1-ylphenyl)ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 3-amino-N-[2-(3,5-difluoro-4-piperazin-1-ylphenyl)ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide (CID 155553020) is 3-amino-N-[2-(3,5-difluoro-4-piperazin-1-ylphenyl)ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[2-(3,5-difluoro-4-piperazin-1-ylphenyl)ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3-amino-N-[2-(3,5-difluoro-4-piperazin-1-ylphenyl)ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide is Cc1ccc2c(N)c(C(=O)NCCc3cc(F)c(N4CCNCC4)c(F)c3)sc2n1.
What is the InChIKey of 3-amino-N-[2-(3,5-difluoro-4-piperazin-1-ylphenyl)ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is ZASHZDCDYRYABJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N5OS/c1-12-2-3-14-17(24)19(30-21(14)27-12)20(29)26-5-4-13-10-15(22)18(16(23)11-13)28-8-6-25-7-9-28/h2-3,10-11,25H,4-9,24H2,1H3,(H,26,29).
What are the key properties of 3-amino-N-[2-(3,5-difluoro-4-piperazin-1-ylphenyl)ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide?
3-amino-N-[2-(3,5-difluoro-4-piperazin-1-ylphenyl)ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 431.51 g/mol, XLogP of 2.85, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[2-(3,5-difluoro-4-piperazin-1-ylphenyl)ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 155553020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).