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

C34H39ClN8O4 — CID 166027252

About 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

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 (PubChem CID 166027252) has the molecular formula C34H39ClN8O4 and a molecular weight of 659.19 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 166027252
• Molecular Formula: C34H39ClN8O4
• Molecular Weight: 659.19 g/mol
• Exact Mass: 658.28
• IUPAC Name: 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
• SMILES: COc1ccc(Cn2nc3nc(N4CCC5(CC4)CN(C(=O)OC(C)(C)C)C5)n(C)c(=O)c3c2-c2ccc3nn(C)cc3c2Cl)cc1
• InChI: InChI=1S/C34H39ClN8O4/c1-33(2,3)47-32(45)42-19-34(20-42)13-15-41(16-14-34)31-36-29-26(30(44)40(31)5)28(23-11-12-25-24(27(23)35)18-39(4)37-25)43(38-29)17-21-7-9-22(46-6)10-8-21/h7-12,18H,13-17,19-20H2,1-6H3
• InChIKey: XMRPJSXPGLGSFZ-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 112.54 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	659.19
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COc1ccc(Cn2nc3nc(N4CCC5(CC4)CN(C(=O)OC(C)(C)C)C5)n(C)c(=O)c3c2-c2ccc3nn(C)cc3c2Cl)cc1.

What is the InChIKey of 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?

The InChIKey is XMRPJSXPGLGSFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39ClN8O4/c1-33(2,3)47-32(45)42-19-34(20-42)13-15-41(16-14-34)31-36-29-26(30(44)40(31)5)28(23-11-12-25-24(27(23)35)18-39(4)37-25)43(38-29)17-21-7-9-22(46-6)10-8-21/h7-12,18H,13-17,19-20H2,1-6H3.

What are the key properties of 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?

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 has a molecular weight of 659.19 g/mol, XLogP of 5.23, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 166027252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).