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

C22H29N7O2S — CID 146645002

IUPACtert-butyl (1S,5R)-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCc1cc(Nc2nc(NC3C[C@H]4CC[C@@H](C3)N4C(=O)OC(C)(C)C)nc3sccc23)n[nH]1
InChIInChI=1S/C22H29N7O2S/c1-12-9-17(28-27-12)24-18-16-7-8-32-19(16)26-20(25-18)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+
InChIKeySGBXWZJXHHUWGK-GOOCMWNKSA-N
MW455.59 g/mol
LogP4.81
Rot. Bonds4

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

tert-butyl (1S,5R)-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 146645002) has the molecular formula C22H29N7O2S and a molecular weight of 455.59 g/mol. Its IUPAC name is tert-butyl (1S,5R)-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,5R)-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID146645002
Molecular FormulaC22H29N7O2S
Molecular Weight455.59 g/mol
Exact Mass455.21
IUPAC Nametert-butyl (1S,5R)-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCc1cc(Nc2nc(NC3C[C@H]4CC[C@@H](C3)N4C(=O)OC(C)(C)C)nc3sccc23)n[nH]1
InChIInChI=1S/C22H29N7O2S/c1-12-9-17(28-27-12)24-18-16-7-8-32-19(16)26-20(25-18)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+
InChIKeySGBXWZJXHHUWGK-GOOCMWNKSA-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 (1S,5R)-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,5R)-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl (1S,5R)-3-[[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 146645002) is tert-butyl (1S,5R)-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl (1S,5R)-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl (1S,5R)-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate is Cc1cc(Nc2nc(NC3C[C@H]4CC[C@@H](C3)N4C(=O)OC(C)(C)C)nc3sccc23)n[nH]1.
What is the InChIKey of tert-butyl (1S,5R)-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is SGBXWZJXHHUWGK-GOOCMWNKSA-N. The full InChI is InChI=1S/C22H29N7O2S/c1-12-9-17(28-27-12)24-18-16-7-8-32-19(16)26-20(25-18)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+.
What are the key properties of tert-butyl (1S,5R)-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl (1S,5R)-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-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 (1S,5R)-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 146645002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).