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

C27H28FN5OS — CID 147378319

IUPAC3-amino-N-[2-[3-(2-fluorophenyl)-4-piperazin-1-ylphenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide
SMILESCc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)c(-c4ccccc4F)c3)sc2n1
InChIInChI=1S/C27H28FN5OS/c1-17-6-8-20-24(29)25(35-27(20)32-17)26(34)31-11-10-18-7-9-23(33-14-12-30-13-15-33)21(16-18)19-4-2-3-5-22(19)28/h2-9,16,30H,10-15,29H2,1H3,(H,31,34)
InChIKeyDKLNNSPFWGLXEC-UHFFFAOYSA-N
MW489.62 g/mol
LogP4.38
Rot. Bonds6

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

3-amino-N-[2-[3-(2-fluorophenyl)-4-piperazin-1-ylphenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide (PubChem CID 147378319) has the molecular formula C27H28FN5OS and a molecular weight of 489.62 g/mol. Its IUPAC name is 3-amino-N-[2-[3-(2-fluorophenyl)-4-piperazin-1-ylphenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[2-[3-(2-fluorophenyl)-4-piperazin-1-ylphenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide
PubChem CID147378319
Molecular FormulaC27H28FN5OS
Molecular Weight489.62 g/mol
Exact Mass489.20
IUPAC Name3-amino-N-[2-[3-(2-fluorophenyl)-4-piperazin-1-ylphenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide
SMILESCc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)c(-c4ccccc4F)c3)sc2n1
InChIInChI=1S/C27H28FN5OS/c1-17-6-8-20-24(29)25(35-27(20)32-17)26(34)31-11-10-18-7-9-23(33-14-12-30-13-15-33)21(16-18)19-4-2-3-5-22(19)28/h2-9,16,30H,10-15,29H2,1H3,(H,31,34)
InChIKeyDKLNNSPFWGLXEC-UHFFFAOYSA-N
XLogP4.38
TPSA83.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 54.38
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-(2-fluorophenyl)-4-piperazin-1-ylphenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 3-amino-N-[2-[3-(2-fluorophenyl)-4-piperazin-1-ylphenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide (CID 147378319) is 3-amino-N-[2-[3-(2-fluorophenyl)-4-piperazin-1-ylphenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[2-[3-(2-fluorophenyl)-4-piperazin-1-ylphenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3-amino-N-[2-[3-(2-fluorophenyl)-4-piperazin-1-ylphenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide is Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)c(-c4ccccc4F)c3)sc2n1.
What is the InChIKey of 3-amino-N-[2-[3-(2-fluorophenyl)-4-piperazin-1-ylphenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is DKLNNSPFWGLXEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5OS/c1-17-6-8-20-24(29)25(35-27(20)32-17)26(34)31-11-10-18-7-9-23(33-14-12-30-13-15-33)21(16-18)19-4-2-3-5-22(19)28/h2-9,16,30H,10-15,29H2,1H3,(H,31,34).
What are the key properties of 3-amino-N-[2-[3-(2-fluorophenyl)-4-piperazin-1-ylphenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide?
3-amino-N-[2-[3-(2-fluorophenyl)-4-piperazin-1-ylphenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 489.62 g/mol, XLogP of 4.38, 6 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-(2-fluorophenyl)-4-piperazin-1-ylphenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 147378319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).