tert-butyl 7-[3-(4-chloro-2-methylindazol-5-yl)-5-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate

C26H31ClN8O2 — CID 150841720

IUPACtert-butyl 7-[3-(4-chloro-2-methylindazol-5-yl)-5-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
SMILESCc1nc2c(-c3ccc4nn(C)cc4c3Cl)[nH]nc2nc1N1CCC2(CC1)CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C26H31ClN8O2/c1-15-23(34-10-8-26(9-11-34)13-35(14-26)24(36)37-25(2,3)4)29-22-21(28-15)20(30-31-22)16-6-7-18-17(19(16)27)12-33(5)32-18/h6-7,12H,8-11,13-14H2,1-5H3,(H,29,30,31)
InChIKeyKOCXTFKEFFJBBV-UHFFFAOYSA-N
MW523.04 g/mol
LogP4.71
Rot. Bonds2

About tert-butyl 7-[3-(4-chloro-2-methylindazol-5-yl)-5-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate

tert-butyl 7-[3-(4-chloro-2-methylindazol-5-yl)-5-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate (PubChem CID 150841720) has the molecular formula C26H31ClN8O2 and a molecular weight of 523.04 g/mol. Its IUPAC name is tert-butyl 7-[3-(4-chloro-2-methylindazol-5-yl)-5-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[3-(4-chloro-2-methylindazol-5-yl)-5-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
PubChem CID150841720
Molecular FormulaC26H31ClN8O2
Molecular Weight523.04 g/mol
Exact Mass522.23
IUPAC Nametert-butyl 7-[3-(4-chloro-2-methylindazol-5-yl)-5-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
SMILESCc1nc2c(-c3ccc4nn(C)cc4c3Cl)[nH]nc2nc1N1CCC2(CC1)CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C26H31ClN8O2/c1-15-23(34-10-8-26(9-11-34)13-35(14-26)24(36)37-25(2,3)4)29-22-21(28-15)20(30-31-22)16-6-7-18-17(19(16)27)12-33(5)32-18/h6-7,12H,8-11,13-14H2,1-5H3,(H,29,30,31)
InChIKeyKOCXTFKEFFJBBV-UHFFFAOYSA-N
XLogP4.71
TPSA105.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.04
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 7-[3-(4-chloro-2-methylindazol-5-yl)-5-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate with MolForge

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Related Compounds

3-(4-chloro-2-methylindazol-5-yl)-6-(3,9-diazabicyclo[3.3.1]nonan-9-yl)-5-methyl-2H-pyrazolo[3,4-b]pyrazine
CID 150519197
tert-butyl 7-[3-(4-chloro-2-methylindazol-5-yl)-2-[(4-methoxyphenyl)methyl]-5-methyl-4-oxopyrazolo[3,4-d]pyrimidin-6-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 166027252
tert-butyl 7-(6-chloropyrido[3,2-d]pyrimidin-4-yl)-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 171852835
3-(4-chloro-2-methylindazol-5-yl)-6-(2,7-diazaspiro[3.5]nonan-7-yl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one
CID 146307669
3-(2,3-dichlorophenyl)-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2H-pyrazolo[3,4-b]pyrazine-5-carboxylic acid
CID 175495648
4-(aminomethyl)-1-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-N,N,3-trimethylpiperidine-4-carboxamide
CID 164860816
[1-[3-(4-chloro-2-methylindazol-5-yl)-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-4-phenylpiperidin-4-yl]carbamic acid
CID 175804955
2-[[3-(4-chloro-2-methylindazol-5-yl)-6-[(1R,5S)-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-2H-pyrazolo[3,4-b]pyrazin-5-yl]methoxy]ethyl-trimethylsilane
CID 161161860
tert-butyl 7-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-7-(3,5-dimethyl-2H-indazol-4-yl)pyrido[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 155683671
tert-butyl 7-(3-amino-6-chloropyridazin-4-yl)-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 168901631
tert-butyl 7-[4-chloro-3-methyl-7-(2-methylpyrazol-3-yl)quinolin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate
CID 167037520
tert-butyl 8-(8-chloro-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)-2,8-diazaspiro[4.5]decane-2-carboxylate
CID 167233063

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[3-(4-chloro-2-methylindazol-5-yl)-5-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?
The IUPAC name of tert-butyl 7-[3-(4-chloro-2-methylindazol-5-yl)-5-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate (CID 150841720) is tert-butyl 7-[3-(4-chloro-2-methylindazol-5-yl)-5-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate.
What is the SMILES notation for tert-butyl 7-[3-(4-chloro-2-methylindazol-5-yl)-5-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?
The canonical SMILES for tert-butyl 7-[3-(4-chloro-2-methylindazol-5-yl)-5-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate is Cc1nc2c(-c3ccc4nn(C)cc4c3Cl)[nH]nc2nc1N1CCC2(CC1)CN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 7-[3-(4-chloro-2-methylindazol-5-yl)-5-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?
The InChIKey is KOCXTFKEFFJBBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN8O2/c1-15-23(34-10-8-26(9-11-34)13-35(14-26)24(36)37-25(2,3)4)29-22-21(28-15)20(30-31-22)16-6-7-18-17(19(16)27)12-33(5)32-18/h6-7,12H,8-11,13-14H2,1-5H3,(H,29,30,31).
What are the key properties of tert-butyl 7-[3-(4-chloro-2-methylindazol-5-yl)-5-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?
tert-butyl 7-[3-(4-chloro-2-methylindazol-5-yl)-5-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate has a molecular weight of 523.04 g/mol, XLogP of 4.71, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[3-(4-chloro-2-methylindazol-5-yl)-5-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate is sourced from PubChem (CID 150841720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).