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

C21H24F2N6OS — CID 152813187

IUPAC3,6-diamino-4-(difluoromethyl)-N-[2-(4-piperazin-1-ylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide
SMILESNc1cc(C(F)F)c2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)cc3)sc2n1
InChIInChI=1S/C21H24F2N6OS/c22-19(23)14-11-15(24)28-21-16(14)17(25)18(31-21)20(30)27-6-5-12-1-3-13(4-2-12)29-9-7-26-8-10-29/h1-4,11,19,26H,5-10,25H2,(H2,24,28)(H,27,30)
InChIKeySRTMEUZKKHKITG-UHFFFAOYSA-N
MW446.53 g/mol
LogP2.78
Rot. Bonds6

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

3,6-diamino-4-(difluoromethyl)-N-[2-(4-piperazin-1-ylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 152813187) has the molecular formula C21H24F2N6OS and a molecular weight of 446.53 g/mol. Its IUPAC name is 3,6-diamino-4-(difluoromethyl)-N-[2-(4-piperazin-1-ylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3,6-diamino-4-(difluoromethyl)-N-[2-(4-piperazin-1-ylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide
PubChem CID152813187
Molecular FormulaC21H24F2N6OS
Molecular Weight446.53 g/mol
Exact Mass446.17
IUPAC Name3,6-diamino-4-(difluoromethyl)-N-[2-(4-piperazin-1-ylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide
SMILESNc1cc(C(F)F)c2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)cc3)sc2n1
InChIInChI=1S/C21H24F2N6OS/c22-19(23)14-11-15(24)28-21-16(14)17(25)18(31-21)20(30)27-6-5-12-1-3-13(4-2-12)29-9-7-26-8-10-29/h1-4,11,19,26H,5-10,25H2,(H2,24,28)(H,27,30)
InChIKeySRTMEUZKKHKITG-UHFFFAOYSA-N
XLogP2.78
TPSA109.30 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 52.78
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 3,6-diamino-4-(difluoromethyl)-N-[2-(4-piperazin-1-ylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 3,6-diamino-4-(difluoromethyl)-N-[2-(4-piperazin-1-ylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide (CID 152813187) is 3,6-diamino-4-(difluoromethyl)-N-[2-(4-piperazin-1-ylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 3,6-diamino-4-(difluoromethyl)-N-[2-(4-piperazin-1-ylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3,6-diamino-4-(difluoromethyl)-N-[2-(4-piperazin-1-ylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide is Nc1cc(C(F)F)c2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)cc3)sc2n1.
What is the InChIKey of 3,6-diamino-4-(difluoromethyl)-N-[2-(4-piperazin-1-ylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is SRTMEUZKKHKITG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N6OS/c22-19(23)14-11-15(24)28-21-16(14)17(25)18(31-21)20(30)27-6-5-12-1-3-13(4-2-12)29-9-7-26-8-10-29/h1-4,11,19,26H,5-10,25H2,(H2,24,28)(H,27,30).
What are the key properties of 3,6-diamino-4-(difluoromethyl)-N-[2-(4-piperazin-1-ylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide?
3,6-diamino-4-(difluoromethyl)-N-[2-(4-piperazin-1-ylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 446.53 g/mol, XLogP of 2.78, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-diamino-4-(difluoromethyl)-N-[2-(4-piperazin-1-ylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 152813187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).