3-(3-aminocyclopenta[b]pyran-2-yl)-5-cyano-6-[6-(4-methylpiperazin-1-yl)hexylamino]thieno[2,3-b]pyridine-2-carboxamide

C28H33N7O2S — CID 68507175

IUPAC3-(3-aminocyclopenta[b]pyran-2-yl)-5-cyano-6-[6-(4-methylpiperazin-1-yl)hexylamino]thieno[2,3-b]pyridine-2-carboxamide
SMILESCN1CCN(CCCCCCNc2nc3sc(C(N)=O)c(-c4oc5cccc-5cc4N)c3cc2C#N)CC1
InChIInChI=1S/C28H33N7O2S/c1-34-11-13-35(14-12-34)10-5-3-2-4-9-32-27-19(17-29)15-20-23(25(26(31)36)38-28(20)33-27)24-21(30)16-18-7-6-8-22(18)37-24/h6-8,15-16H,2-5,9-14,30H2,1H3,(H2,31,36)(H,32,33)
InChIKeyLGVJFPBVUFOYIC-UHFFFAOYSA-N
MW531.69 g/mol
LogP4.43
Rot. Bonds10

About 3-(3-aminocyclopenta[b]pyran-2-yl)-5-cyano-6-[6-(4-methylpiperazin-1-yl)hexylamino]thieno[2,3-b]pyridine-2-carboxamide

3-(3-aminocyclopenta[b]pyran-2-yl)-5-cyano-6-[6-(4-methylpiperazin-1-yl)hexylamino]thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 68507175) has the molecular formula C28H33N7O2S and a molecular weight of 531.69 g/mol. Its IUPAC name is 3-(3-aminocyclopenta[b]pyran-2-yl)-5-cyano-6-[6-(4-methylpiperazin-1-yl)hexylamino]thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-(3-aminocyclopenta[b]pyran-2-yl)-5-cyano-6-[6-(4-methylpiperazin-1-yl)hexylamino]thieno[2,3-b]pyridine-2-carboxamide
PubChem CID68507175
Molecular FormulaC28H33N7O2S
Molecular Weight531.69 g/mol
Exact Mass531.24
IUPAC Name3-(3-aminocyclopenta[b]pyran-2-yl)-5-cyano-6-[6-(4-methylpiperazin-1-yl)hexylamino]thieno[2,3-b]pyridine-2-carboxamide
SMILESCN1CCN(CCCCCCNc2nc3sc(C(N)=O)c(-c4oc5cccc-5cc4N)c3cc2C#N)CC1
InChIInChI=1S/C28H33N7O2S/c1-34-11-13-35(14-12-34)10-5-3-2-4-9-32-27-19(17-29)15-20-23(25(26(31)36)38-28(20)33-27)24-21(30)16-18-7-6-8-22(18)37-24/h6-8,15-16H,2-5,9-14,30H2,1H3,(H2,31,36)(H,32,33)
InChIKeyLGVJFPBVUFOYIC-UHFFFAOYSA-N
XLogP4.43
TPSA137.44 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.69
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-aminocyclopenta[b]pyran-2-yl)-5-cyano-6-[6-(4-methylpiperazin-1-yl)hexylamino]thieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 3-(3-aminocyclopenta[b]pyran-2-yl)-5-cyano-6-[6-(4-methylpiperazin-1-yl)hexylamino]thieno[2,3-b]pyridine-2-carboxamide (CID 68507175) is 3-(3-aminocyclopenta[b]pyran-2-yl)-5-cyano-6-[6-(4-methylpiperazin-1-yl)hexylamino]thieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 3-(3-aminocyclopenta[b]pyran-2-yl)-5-cyano-6-[6-(4-methylpiperazin-1-yl)hexylamino]thieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3-(3-aminocyclopenta[b]pyran-2-yl)-5-cyano-6-[6-(4-methylpiperazin-1-yl)hexylamino]thieno[2,3-b]pyridine-2-carboxamide is CN1CCN(CCCCCCNc2nc3sc(C(N)=O)c(-c4oc5cccc-5cc4N)c3cc2C#N)CC1.
What is the InChIKey of 3-(3-aminocyclopenta[b]pyran-2-yl)-5-cyano-6-[6-(4-methylpiperazin-1-yl)hexylamino]thieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is LGVJFPBVUFOYIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O2S/c1-34-11-13-35(14-12-34)10-5-3-2-4-9-32-27-19(17-29)15-20-23(25(26(31)36)38-28(20)33-27)24-21(30)16-18-7-6-8-22(18)37-24/h6-8,15-16H,2-5,9-14,30H2,1H3,(H2,31,36)(H,32,33).
What are the key properties of 3-(3-aminocyclopenta[b]pyran-2-yl)-5-cyano-6-[6-(4-methylpiperazin-1-yl)hexylamino]thieno[2,3-b]pyridine-2-carboxamide?
3-(3-aminocyclopenta[b]pyran-2-yl)-5-cyano-6-[6-(4-methylpiperazin-1-yl)hexylamino]thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 531.69 g/mol, XLogP of 4.43, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminocyclopenta[b]pyran-2-yl)-5-cyano-6-[6-(4-methylpiperazin-1-yl)hexylamino]thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 68507175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).