tert-butyl (1S,5R)-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-9-azabicyclo[3.3.1]nonane-9-carboxylate

C23H31N7O2S — CID 146645012

IUPACtert-butyl (1S,5R)-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCc1cc(Nc2nc(NC3C[C@H]4CCC[C@@H](C3)N4C(=O)OC(C)(C)C)nc3sccc23)n[nH]1
InChIInChI=1S/C23H31N7O2S/c1-13-10-18(29-28-13)25-19-17-8-9-33-20(17)27-21(26-19)24-14-11-15-6-5-7-16(12-14)30(15)22(31)32-23(2,3)4/h8-10,14-16H,5-7,11-12H2,1-4H3,(H3,24,25,26,27,28,29)/t14?,15-,16+
InChIKeyUPBWFBJIVZUJMU-MQVJKMGUSA-N
MW469.62 g/mol
LogP5.20
Rot. Bonds4

About tert-butyl (1S,5R)-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-9-azabicyclo[3.3.1]nonane-9-carboxylate

tert-butyl (1S,5R)-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 146645012) has the molecular formula C23H31N7O2S and a molecular weight of 469.62 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]-9-azabicyclo[3.3.1]nonane-9-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]-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID146645012
Molecular FormulaC23H31N7O2S
Molecular Weight469.62 g/mol
Exact Mass469.23
IUPAC Nametert-butyl (1S,5R)-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCc1cc(Nc2nc(NC3C[C@H]4CCC[C@@H](C3)N4C(=O)OC(C)(C)C)nc3sccc23)n[nH]1
InChIInChI=1S/C23H31N7O2S/c1-13-10-18(29-28-13)25-19-17-8-9-33-20(17)27-21(26-19)24-14-11-15-6-5-7-16(12-14)30(15)22(31)32-23(2,3)4/h8-10,14-16H,5-7,11-12H2,1-4H3,(H3,24,25,26,27,28,29)/t14?,15-,16+
InChIKeyUPBWFBJIVZUJMU-MQVJKMGUSA-N
XLogP5.20
TPSA108.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.62
LogP ≤ 55.20
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]-9-azabicyclo[3.3.1]nonane-9-carboxylate with MolForge

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Related Compounds

3-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]propanenitrile
CID 146644772
2-N-[(1S,5R)-9-azatricyclo[3.3.1.03,9]nonan-7-yl]-4-N-(5-methyl-1H-pyrazol-3-yl)thieno[2,3-d]pyrimidine-2,4-diamine
CID 146644777
3-[2,6-diethyl-4-[[2-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]propanenitrile
CID 146644871
3-[(1S,5R)-3-[[2-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-4-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile
CID 146644872
1-[[(1S,5R)-3-[methyl-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]sulfonyl]azetidine-3-carbonitrile
CID 146644991
2-(methylamino)-1-[(1S,5R)-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]ethanone
CID 146644996
tert-butyl N-methyl-N-[2-[(1S,5R)-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]-2-oxoethyl]carbamate
CID 146645000
1-[2,6-diethyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]-2-(methylamino)ethanone
CID 146645001
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
1-[(1S,5R)-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-2-morpholin-4-ylethanone
CID 146645003
tert-butyl (1S,5R)-3-[[4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]thieno[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 146645004
2-N-(6-ethyl-8-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl)-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)thieno[2,3-d]pyrimidine-2,4-diamine
CID 146645007

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]-9-azabicyclo[3.3.1]nonane-9-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]-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 146645012) is tert-butyl (1S,5R)-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-9-azabicyclo[3.3.1]nonane-9-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]-9-azabicyclo[3.3.1]nonane-9-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]-9-azabicyclo[3.3.1]nonane-9-carboxylate is Cc1cc(Nc2nc(NC3C[C@H]4CCC[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]-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is UPBWFBJIVZUJMU-MQVJKMGUSA-N. The full InChI is InChI=1S/C23H31N7O2S/c1-13-10-18(29-28-13)25-19-17-8-9-33-20(17)27-21(26-19)24-14-11-15-6-5-7-16(12-14)30(15)22(31)32-23(2,3)4/h8-10,14-16H,5-7,11-12H2,1-4H3,(H3,24,25,26,27,28,29)/t14?,15-,16+.
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]-9-azabicyclo[3.3.1]nonane-9-carboxylate?
tert-butyl (1S,5R)-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 469.62 g/mol, XLogP of 5.20, 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]-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 146645012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).