tert-butyl N-[(1R,2R,4S)-7-[3-(3,4-dichloro-2-methylindazol-5-yl)-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-7-azabicyclo[2.2.1]heptan-2-yl]-N-methylcarbamate

C31H38Cl2N8O4 — CID 175806882

About tert-butyl N-[(1R,2R,4S)-7-[3-(3,4-dichloro-2-methylindazol-5-yl)-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-7-azabicyclo[2.2.1]heptan-2-yl]-N-methylcarbamate

tert-butyl N-[(1R,2R,4S)-7-[3-(3,4-dichloro-2-methylindazol-5-yl)-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-7-azabicyclo[2.2.1]heptan-2-yl]-N-methylcarbamate (PubChem CID 175806882) has the molecular formula C31H38Cl2N8O4 and a molecular weight of 657.60 g/mol. Its IUPAC name is tert-butyl N-[(1R,2R,4S)-7-[3-(3,4-dichloro-2-methylindazol-5-yl)-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-7-azabicyclo[2.2.1]heptan-2-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1R,2R,4S)-7-[3-(3,4-dichloro-2-methylindazol-5-yl)-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-7-azabicyclo[2.2.1]heptan-2-yl]-N-methylcarbamate
• PubChem CID: 175806882
• Molecular Formula: C31H38Cl2N8O4
• Molecular Weight: 657.60 g/mol
• Exact Mass: 656.24
• IUPAC Name: tert-butyl N-[(1R,2R,4S)-7-[3-(3,4-dichloro-2-methylindazol-5-yl)-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-7-azabicyclo[2.2.1]heptan-2-yl]-N-methylcarbamate
• SMILES: CN(C(=O)OC(C)(C)C)[C@@H]1C[C@@H]2CC[C@H]1N2c1nc2c(c(-c3ccc4nn(C)c(Cl)c4c3Cl)nn2C2CCCCO2)c(=O)n1C
• InChI: InChI=1S/C31H38Cl2N8O4/c1-31(2,3)45-30(43)37(4)20-15-16-10-13-19(20)40(16)29-34-27-23(28(42)38(29)5)25(36-41(27)21-9-7-8-14-44-21)17-11-12-18-22(24(17)32)26(33)39(6)35-18/h11-12,16,19-21H,7-10,13-15H2,1-6H3/t16-,19+,20+,21?/m0/s1
• InChIKey: AOYSLNAETRIWTP-VWYNTFTFSA-N
• XLogP: 5.67
• TPSA: 112.54 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	657.60
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2R,4S)-7-[3-(3,4-dichloro-2-methylindazol-5-yl)-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-7-azabicyclo[2.2.1]heptan-2-yl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[(1R,2R,4S)-7-[3-(3,4-dichloro-2-methylindazol-5-yl)-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-7-azabicyclo[2.2.1]heptan-2-yl]-N-methylcarbamate (CID 175806882) is tert-butyl N-[(1R,2R,4S)-7-[3-(3,4-dichloro-2-methylindazol-5-yl)-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-7-azabicyclo[2.2.1]heptan-2-yl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[(1R,2R,4S)-7-[3-(3,4-dichloro-2-methylindazol-5-yl)-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-7-azabicyclo[2.2.1]heptan-2-yl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[(1R,2R,4S)-7-[3-(3,4-dichloro-2-methylindazol-5-yl)-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-7-azabicyclo[2.2.1]heptan-2-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)[C@@H]1C[C@@H]2CC[C@H]1N2c1nc2c(c(-c3ccc4nn(C)c(Cl)c4c3Cl)nn2C2CCCCO2)c(=O)n1C.

What is the InChIKey of tert-butyl N-[(1R,2R,4S)-7-[3-(3,4-dichloro-2-methylindazol-5-yl)-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-7-azabicyclo[2.2.1]heptan-2-yl]-N-methylcarbamate?

The InChIKey is AOYSLNAETRIWTP-VWYNTFTFSA-N. The full InChI is InChI=1S/C31H38Cl2N8O4/c1-31(2,3)45-30(43)37(4)20-15-16-10-13-19(20)40(16)29-34-27-23(28(42)38(29)5)25(36-41(27)21-9-7-8-14-44-21)17-11-12-18-22(24(17)32)26(33)39(6)35-18/h11-12,16,19-21H,7-10,13-15H2,1-6H3/t16-,19+,20+,21?/m0/s1.

What are the key properties of tert-butyl N-[(1R,2R,4S)-7-[3-(3,4-dichloro-2-methylindazol-5-yl)-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-7-azabicyclo[2.2.1]heptan-2-yl]-N-methylcarbamate?

tert-butyl N-[(1R,2R,4S)-7-[3-(3,4-dichloro-2-methylindazol-5-yl)-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-7-azabicyclo[2.2.1]heptan-2-yl]-N-methylcarbamate has a molecular weight of 657.60 g/mol, XLogP of 5.67, 4 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1R,2R,4S)-7-[3-(3,4-dichloro-2-methylindazol-5-yl)-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-7-azabicyclo[2.2.1]heptan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 175806882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).