3,6-diamino-N-tert-butyl-5-cyano-4-(4-propan-2-ylphenyl)thieno[2,3-b]pyridine-2-carboxamide

C22H25N5OS — CID 23830110

IUPAC3,6-diamino-N-tert-butyl-5-cyano-4-(4-propan-2-ylphenyl)thieno[2,3-b]pyridine-2-carboxamide
SMILESCC(C)c1ccc(-c2c(C#N)c(N)nc3sc(C(=O)NC(C)(C)C)c(N)c23)cc1
InChIInChI=1S/C22H25N5OS/c1-11(2)12-6-8-13(9-7-12)15-14(10-23)19(25)26-21-16(15)17(24)18(29-21)20(28)27-22(3,4)5/h6-9,11H,24H2,1-5H3,(H2,25,26)(H,27,28)
InChIKeyFTZITKCPMGWLDB-UHFFFAOYSA-N
MW407.54 g/mol
LogP4.65
Rot. Bonds3

About 3,6-diamino-N-tert-butyl-5-cyano-4-(4-propan-2-ylphenyl)thieno[2,3-b]pyridine-2-carboxamide

3,6-diamino-N-tert-butyl-5-cyano-4-(4-propan-2-ylphenyl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 23830110) has the molecular formula C22H25N5OS and a molecular weight of 407.54 g/mol. Its IUPAC name is 3,6-diamino-N-tert-butyl-5-cyano-4-(4-propan-2-ylphenyl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3,6-diamino-N-tert-butyl-5-cyano-4-(4-propan-2-ylphenyl)thieno[2,3-b]pyridine-2-carboxamide
PubChem CID23830110
Molecular FormulaC22H25N5OS
Molecular Weight407.54 g/mol
Exact Mass407.18
IUPAC Name3,6-diamino-N-tert-butyl-5-cyano-4-(4-propan-2-ylphenyl)thieno[2,3-b]pyridine-2-carboxamide
SMILESCC(C)c1ccc(-c2c(C#N)c(N)nc3sc(C(=O)NC(C)(C)C)c(N)c23)cc1
InChIInChI=1S/C22H25N5OS/c1-11(2)12-6-8-13(9-7-12)15-14(10-23)19(25)26-21-16(15)17(24)18(29-21)20(28)27-22(3,4)5/h6-9,11H,24H2,1-5H3,(H2,25,26)(H,27,28)
InChIKeyFTZITKCPMGWLDB-UHFFFAOYSA-N
XLogP4.65
TPSA117.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,6-diamino-N-tert-butyl-5-cyano-4-(4-propan-2-ylphenyl)thieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 3,6-diamino-N-tert-butyl-5-cyano-4-(4-propan-2-ylphenyl)thieno[2,3-b]pyridine-2-carboxamide (CID 23830110) is 3,6-diamino-N-tert-butyl-5-cyano-4-(4-propan-2-ylphenyl)thieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 3,6-diamino-N-tert-butyl-5-cyano-4-(4-propan-2-ylphenyl)thieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3,6-diamino-N-tert-butyl-5-cyano-4-(4-propan-2-ylphenyl)thieno[2,3-b]pyridine-2-carboxamide is CC(C)c1ccc(-c2c(C#N)c(N)nc3sc(C(=O)NC(C)(C)C)c(N)c23)cc1.
What is the InChIKey of 3,6-diamino-N-tert-butyl-5-cyano-4-(4-propan-2-ylphenyl)thieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is FTZITKCPMGWLDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5OS/c1-11(2)12-6-8-13(9-7-12)15-14(10-23)19(25)26-21-16(15)17(24)18(29-21)20(28)27-22(3,4)5/h6-9,11H,24H2,1-5H3,(H2,25,26)(H,27,28).
What are the key properties of 3,6-diamino-N-tert-butyl-5-cyano-4-(4-propan-2-ylphenyl)thieno[2,3-b]pyridine-2-carboxamide?
3,6-diamino-N-tert-butyl-5-cyano-4-(4-propan-2-ylphenyl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 407.54 g/mol, XLogP of 4.65, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-diamino-N-tert-butyl-5-cyano-4-(4-propan-2-ylphenyl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 23830110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).