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

C24H31N7O2 — CID 146644843

IUPACtert-butyl (1S,5R)-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-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)nc3ccccc23)n[nH]1
InChIInChI=1S/C24H31N7O2/c1-14-11-20(30-29-14)27-21-18-7-5-6-8-19(18)26-22(28-21)25-15-12-16-9-10-17(13-15)31(16)23(32)33-24(2,3)4/h5-8,11,15-17H,9-10,12-13H2,1-4H3,(H3,25,26,27,28,29,30)/t15?,16-,17+
InChIKeyCKBIJAPXNKGOQA-ALOPSCKCSA-N
MW449.56 g/mol
LogP4.75
Rot. Bonds4

About 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

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 (PubChem CID 146644843) has the molecular formula C24H31N7O2 and a molecular weight of 449.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-butyl (1S,5R)-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID146644843
Molecular FormulaC24H31N7O2
Molecular Weight449.56 g/mol
Exact Mass449.25
IUPAC Nametert-butyl (1S,5R)-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-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)nc3ccccc23)n[nH]1
InChIInChI=1S/C24H31N7O2/c1-14-11-20(30-29-14)27-21-18-7-5-6-8-19(18)26-22(28-21)25-15-12-16-9-10-17(13-15)31(16)23(32)33-24(2,3)4/h5-8,11,15-17H,9-10,12-13H2,1-4H3,(H3,25,26,27,28,29,30)/t15?,16-,17+
InChIKeyCKBIJAPXNKGOQA-ALOPSCKCSA-N
XLogP4.75
TPSA108.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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 (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 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-[[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
1-[2,6-diethyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]piperidin-1-yl]-2-(dimethylamino)ethanone
CID 146644999
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
2-N-[1-(azetidin-1-ylsulfonyl)piperidin-4-yl]-4-N-(5-methyl-1H-pyrazol-3-yl)quinazoline-2,4-diamine
CID 156903125
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
[(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(Nc2nc(NC3C[C@H]4CC[C@@H](C3)N4C(=O)OC(C)(C)C)nc3ccccc23)n[nH]1.
What is the InChIKey of 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?
The InChIKey is CKBIJAPXNKGOQA-ALOPSCKCSA-N. The full InChI is InChI=1S/C24H31N7O2/c1-14-11-20(30-29-14)27-21-18-7-5-6-8-19(18)26-22(28-21)25-15-12-16-9-10-17(13-15)31(16)23(32)33-24(2,3)4/h5-8,11,15-17H,9-10,12-13H2,1-4H3,(H3,25,26,27,28,29,30)/t15?,16-,17+.
What are the key properties of 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?
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 has a molecular weight of 449.56 g/mol, XLogP of 4.75, 4 rotatable bonds, 3 hydrogen bond donors, and 7 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]quinazolin-2-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 146644843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).