tert-butyl (5R)-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate

C22H29N7O2S — CID 166773940

IUPACtert-butyl (5R)-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCc1cc(Nc2nc(NC3CC4CC[C@H](C3)N4C(=O)OC(C)(C)C)nc3ccsc23)n[nH]1
InChIInChI=1S/C22H29N7O2S/c1-12-9-17(28-27-12)25-19-18-16(7-8-32-18)24-20(26-19)23-13-10-14-5-6-15(11-13)29(14)21(30)31-22(2,3)4/h7-9,13-15H,5-6,10-11H2,1-4H3,(H3,23,24,25,26,27,28)/t13?,14-,15?/m1/s1
InChIKeyRJIOUQUNMFILIB-SHARSMKWSA-N
MW455.59 g/mol
LogP4.81
Rot. Bonds4

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

tert-butyl (5R)-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 166773940) has the molecular formula C22H29N7O2S and a molecular weight of 455.59 g/mol. Its IUPAC name is tert-butyl (5R)-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (5R)-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID166773940
Molecular FormulaC22H29N7O2S
Molecular Weight455.59 g/mol
Exact Mass455.21
IUPAC Nametert-butyl (5R)-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCc1cc(Nc2nc(NC3CC4CC[C@H](C3)N4C(=O)OC(C)(C)C)nc3ccsc23)n[nH]1
InChIInChI=1S/C22H29N7O2S/c1-12-9-17(28-27-12)25-19-18-16(7-8-32-18)24-20(26-19)23-13-10-14-5-6-15(11-13)29(14)21(30)31-22(2,3)4/h7-9,13-15H,5-6,10-11H2,1-4H3,(H3,23,24,25,26,27,28)/t13?,14-,15?/m1/s1
InChIKeyRJIOUQUNMFILIB-SHARSMKWSA-N
XLogP4.81
TPSA108.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.59
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze tert-butyl (5R)-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

tert-butyl (1S,5R)-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 146644843
tert-butyl 3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrido[3,4-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 166769941
tert-butyl (1S,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl (1S,2R,4S)-2-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptane-7-carboxylate;2-chloro-N-(5-methyl-1H-pyrazol-3-yl)thieno[3,2-d]pyrimidin-4-amine
CID 161364211
tert-butyl 3-[[6-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 166770033
tert-butyl (1S,5R)-3-[[7-(3,4-dihydropyridin-3-yl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 146645307
tert-butyl 3-[[7-(4-methylphenyl)sulfonyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 166770031
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
[(2R,6S)-2,6-diethyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]piperidin-1-yl]-pyridin-2-ylmethanone
CID 174039409
N,N-dimethyl-2-[(1S,5R)-7-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-9-azabicyclo[3.3.1]nonan-3-yl]acetamide
CID 146645794
2-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]cyclohexyl]acetonitrile
CID 166928274
2-(dimethylamino)-1-[(1R,5S)-3-[[6-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]ethanone
CID 167341871
[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]piperidin-1-yl]-pyridin-2-ylmethanol
CID 166774066

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5R)-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl (5R)-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 166773940) is tert-butyl (5R)-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl (5R)-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl (5R)-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate is Cc1cc(Nc2nc(NC3CC4CC[C@H](C3)N4C(=O)OC(C)(C)C)nc3ccsc23)n[nH]1.
What is the InChIKey of tert-butyl (5R)-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is RJIOUQUNMFILIB-SHARSMKWSA-N. The full InChI is InChI=1S/C22H29N7O2S/c1-12-9-17(28-27-12)25-19-18-16(7-8-32-18)24-20(26-19)23-13-10-14-5-6-15(11-13)29(14)21(30)31-22(2,3)4/h7-9,13-15H,5-6,10-11H2,1-4H3,(H3,23,24,25,26,27,28)/t13?,14-,15?/m1/s1.
What are the key properties of tert-butyl (5R)-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl (5R)-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 455.59 g/mol, XLogP of 4.81, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5R)-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 166773940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).