5-(thieno[2,3-d]pyrimidin-4-ylamino)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide

C14H18N6OS — CID 133406930

IUPAC5-(thieno[2,3-d]pyrimidin-4-ylamino)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
SMILESNC(=O)C1NNC2CCC(Nc3ncnc4sccc34)CC21
InChIInChI=1S/C14H18N6OS/c15-12(21)11-9-5-7(1-2-10(9)19-20-11)18-13-8-3-4-22-14(8)17-6-16-13/h3-4,6-7,9-11,19-20H,1-2,5H2,(H2,15,21)(H,16,17,18)
InChIKeyLXUHGPZJTBIMQL-UHFFFAOYSA-N
MW318.41 g/mol
LogP0.60
Rot. Bonds3

About 5-(thieno[2,3-d]pyrimidin-4-ylamino)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide

5-(thieno[2,3-d]pyrimidin-4-ylamino)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide (PubChem CID 133406930) has the molecular formula C14H18N6OS and a molecular weight of 318.41 g/mol. Its IUPAC name is 5-(thieno[2,3-d]pyrimidin-4-ylamino)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide.

Molecular Properties

Compound Name5-(thieno[2,3-d]pyrimidin-4-ylamino)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
PubChem CID133406930
Molecular FormulaC14H18N6OS
Molecular Weight318.41 g/mol
Exact Mass318.13
IUPAC Name5-(thieno[2,3-d]pyrimidin-4-ylamino)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
SMILESNC(=O)C1NNC2CCC(Nc3ncnc4sccc34)CC21
InChIInChI=1S/C14H18N6OS/c15-12(21)11-9-5-7(1-2-10(9)19-20-11)18-13-8-3-4-22-14(8)17-6-16-13/h3-4,6-7,9-11,19-20H,1-2,5H2,(H2,15,21)(H,16,17,18)
InChIKeyLXUHGPZJTBIMQL-UHFFFAOYSA-N
XLogP0.60
TPSA104.96 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 50.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 5-(thieno[2,3-d]pyrimidin-4-ylamino)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(thieno[2,3-d]pyrimidin-4-ylamino)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide?
The IUPAC name of 5-(thieno[2,3-d]pyrimidin-4-ylamino)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide (CID 133406930) is 5-(thieno[2,3-d]pyrimidin-4-ylamino)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide.
What is the SMILES notation for 5-(thieno[2,3-d]pyrimidin-4-ylamino)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide?
The canonical SMILES for 5-(thieno[2,3-d]pyrimidin-4-ylamino)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide is NC(=O)C1NNC2CCC(Nc3ncnc4sccc34)CC21.
What is the InChIKey of 5-(thieno[2,3-d]pyrimidin-4-ylamino)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide?
The InChIKey is LXUHGPZJTBIMQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6OS/c15-12(21)11-9-5-7(1-2-10(9)19-20-11)18-13-8-3-4-22-14(8)17-6-16-13/h3-4,6-7,9-11,19-20H,1-2,5H2,(H2,15,21)(H,16,17,18).
What are the key properties of 5-(thieno[2,3-d]pyrimidin-4-ylamino)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide?
5-(thieno[2,3-d]pyrimidin-4-ylamino)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide has a molecular weight of 318.41 g/mol, XLogP of 0.60, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(thieno[2,3-d]pyrimidin-4-ylamino)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide is sourced from PubChem (CID 133406930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).