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

C21H23ClFN5OS — CID 155561617

IUPAC3-amino-N-[2-(3-chloro-4-piperazin-1-ylphenyl)ethyl]-5-fluoro-6-methylthieno[2,3-b]pyridine-2-carboxamide
SMILESCc1nc2sc(C(=O)NCCc3ccc(N4CCNCC4)c(Cl)c3)c(N)c2cc1F
InChIInChI=1S/C21H23ClFN5OS/c1-12-16(23)11-14-18(24)19(30-21(14)27-12)20(29)26-5-4-13-2-3-17(15(22)10-13)28-8-6-25-7-9-28/h2-3,10-11,25H,4-9,24H2,1H3,(H,26,29)
InChIKeyKKEQKWAYCQDJFA-UHFFFAOYSA-N
MW447.97 g/mol
LogP3.36
Rot. Bonds5

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

3-amino-N-[2-(3-chloro-4-piperazin-1-ylphenyl)ethyl]-5-fluoro-6-methylthieno[2,3-b]pyridine-2-carboxamide (PubChem CID 155561617) has the molecular formula C21H23ClFN5OS and a molecular weight of 447.97 g/mol. Its IUPAC name is 3-amino-N-[2-(3-chloro-4-piperazin-1-ylphenyl)ethyl]-5-fluoro-6-methylthieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[2-(3-chloro-4-piperazin-1-ylphenyl)ethyl]-5-fluoro-6-methylthieno[2,3-b]pyridine-2-carboxamide
PubChem CID155561617
Molecular FormulaC21H23ClFN5OS
Molecular Weight447.97 g/mol
Exact Mass447.13
IUPAC Name3-amino-N-[2-(3-chloro-4-piperazin-1-ylphenyl)ethyl]-5-fluoro-6-methylthieno[2,3-b]pyridine-2-carboxamide
SMILESCc1nc2sc(C(=O)NCCc3ccc(N4CCNCC4)c(Cl)c3)c(N)c2cc1F
InChIInChI=1S/C21H23ClFN5OS/c1-12-16(23)11-14-18(24)19(30-21(14)27-12)20(29)26-5-4-13-2-3-17(15(22)10-13)28-8-6-25-7-9-28/h2-3,10-11,25H,4-9,24H2,1H3,(H,26,29)
InChIKeyKKEQKWAYCQDJFA-UHFFFAOYSA-N
XLogP3.36
TPSA83.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.97
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[2-(3-chloro-4-piperazin-1-ylphenyl)ethyl]-5-fluoro-6-methylthieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 3-amino-N-[2-(3-chloro-4-piperazin-1-ylphenyl)ethyl]-5-fluoro-6-methylthieno[2,3-b]pyridine-2-carboxamide (CID 155561617) is 3-amino-N-[2-(3-chloro-4-piperazin-1-ylphenyl)ethyl]-5-fluoro-6-methylthieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[2-(3-chloro-4-piperazin-1-ylphenyl)ethyl]-5-fluoro-6-methylthieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3-amino-N-[2-(3-chloro-4-piperazin-1-ylphenyl)ethyl]-5-fluoro-6-methylthieno[2,3-b]pyridine-2-carboxamide is Cc1nc2sc(C(=O)NCCc3ccc(N4CCNCC4)c(Cl)c3)c(N)c2cc1F.
What is the InChIKey of 3-amino-N-[2-(3-chloro-4-piperazin-1-ylphenyl)ethyl]-5-fluoro-6-methylthieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is KKEQKWAYCQDJFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFN5OS/c1-12-16(23)11-14-18(24)19(30-21(14)27-12)20(29)26-5-4-13-2-3-17(15(22)10-13)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-chloro-4-piperazin-1-ylphenyl)ethyl]-5-fluoro-6-methylthieno[2,3-b]pyridine-2-carboxamide?
3-amino-N-[2-(3-chloro-4-piperazin-1-ylphenyl)ethyl]-5-fluoro-6-methylthieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 447.97 g/mol, XLogP of 3.36, 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-chloro-4-piperazin-1-ylphenyl)ethyl]-5-fluoro-6-methylthieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 155561617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).