3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid

C18H21N7O2S — CID 166770000

IUPAC3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESCc1cc(Nc2nc(NC3CC4CCC(C3)N4C(=O)O)nc3sccc23)n[nH]1
InChIInChI=1S/C18H21N7O2S/c1-9-6-14(24-23-9)20-15-13-4-5-28-16(13)22-17(21-15)19-10-7-11-2-3-12(8-10)25(11)18(26)27/h4-6,10-12H,2-3,7-8H2,1H3,(H,26,27)(H3,19,20,21,22,23,24)
InChIKeyDHAKLTDQNVIYNW-UHFFFAOYSA-N
MW399.48 g/mol
LogP3.55
Rot. Bonds4

About 3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid

3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 166770000) has the molecular formula C18H21N7O2S and a molecular weight of 399.48 g/mol. Its IUPAC name is 3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid.

Molecular Properties

Compound Name3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
PubChem CID166770000
Molecular FormulaC18H21N7O2S
Molecular Weight399.48 g/mol
Exact Mass399.15
IUPAC Name3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESCc1cc(Nc2nc(NC3CC4CCC(C3)N4C(=O)O)nc3sccc23)n[nH]1
InChIInChI=1S/C18H21N7O2S/c1-9-6-14(24-23-9)20-15-13-4-5-28-16(13)22-17(21-15)19-10-7-11-2-3-12(8-10)25(11)18(26)27/h4-6,10-12H,2-3,7-8H2,1H3,(H,26,27)(H3,19,20,21,22,23,24)
InChIKeyDHAKLTDQNVIYNW-UHFFFAOYSA-N
XLogP3.55
TPSA119.06 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.48
LogP ≤ 53.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid 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 3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The IUPAC name of 3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid (CID 166770000) is 3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid.
What is the SMILES notation for 3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The canonical SMILES for 3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid is Cc1cc(Nc2nc(NC3CC4CCC(C3)N4C(=O)O)nc3sccc23)n[nH]1.
What is the InChIKey of 3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The InChIKey is DHAKLTDQNVIYNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7O2S/c1-9-6-14(24-23-9)20-15-13-4-5-28-16(13)22-17(21-15)19-10-7-11-2-3-12(8-10)25(11)18(26)27/h4-6,10-12H,2-3,7-8H2,1H3,(H,26,27)(H3,19,20,21,22,23,24).
What are the key properties of 3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 399.48 g/mol, XLogP of 3.55, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 166770000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).