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

C23H30N8O2 — CID 166769941

IUPACtert-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
SMILESCc1cc(Nc2nc(NC3CC4CCC(C3)N4C(=O)OC(C)(C)C)nc3cnccc23)n[nH]1
InChIInChI=1S/C23H30N8O2/c1-13-9-19(30-29-13)27-20-17-7-8-24-12-18(17)26-21(28-20)25-14-10-15-5-6-16(11-14)31(15)22(32)33-23(2,3)4/h7-9,12,14-16H,5-6,10-11H2,1-4H3,(H3,25,26,27,28,29,30)
InChIKeyWADKBCJXFQTGGF-UHFFFAOYSA-N
MW450.55 g/mol
LogP4.14
Rot. Bonds4

About 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

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 (PubChem CID 166769941) has the molecular formula C23H30N8O2 and a molecular weight of 450.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID166769941
Molecular FormulaC23H30N8O2
Molecular Weight450.55 g/mol
Exact Mass450.25
IUPAC Nametert-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
SMILESCc1cc(Nc2nc(NC3CC4CCC(C3)N4C(=O)OC(C)(C)C)nc3cnccc23)n[nH]1
InChIInChI=1S/C23H30N8O2/c1-13-9-19(30-29-13)27-20-17-7-8-24-12-18(17)26-21(28-20)25-14-10-15-5-6-16(11-14)31(15)22(32)33-23(2,3)4/h7-9,12,14-16H,5-6,10-11H2,1-4H3,(H3,25,26,27,28,29,30)
InChIKeyWADKBCJXFQTGGF-UHFFFAOYSA-N
XLogP4.14
TPSA120.95 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.55
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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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-[[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 (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
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-[[7-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]-9-azabicyclo[3.3.1]nonane-9-carboxylic acid
CID 166769909
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
3-[[7-(1-cyclopropylpyrazol-4-yl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 166769873
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-[[6,7-dimethoxy-2-(4-methylsulfonylanilino)quinazolin-4-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 71717058
[(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]-pyridin-2-ylmethanone
CID 146645740
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(Nc2nc(NC3CC4CCC(C3)N4C(=O)OC(C)(C)C)nc3cnccc23)n[nH]1.
What is the InChIKey of 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?
The InChIKey is WADKBCJXFQTGGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N8O2/c1-13-9-19(30-29-13)27-20-17-7-8-24-12-18(17)26-21(28-20)25-14-10-15-5-6-16(11-14)31(15)22(32)33-23(2,3)4/h7-9,12,14-16H,5-6,10-11H2,1-4H3,(H3,25,26,27,28,29,30).
What are the key properties of 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?
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 has a molecular weight of 450.55 g/mol, XLogP of 4.14, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166769941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).