tert-butyl N-[8-[4-cyano-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-3-methyl-8-azabicyclo[3.2.1]octan-3-yl]carbamate

C27H29Cl2N9O2 — CID 166070681

About tert-butyl N-[8-[4-cyano-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-3-methyl-8-azabicyclo[3.2.1]octan-3-yl]carbamate

tert-butyl N-[8-[4-cyano-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-3-methyl-8-azabicyclo[3.2.1]octan-3-yl]carbamate (PubChem CID 166070681) has the molecular formula C27H29Cl2N9O2 and a molecular weight of 582.50 g/mol. Its IUPAC name is tert-butyl N-[8-[4-cyano-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-3-methyl-8-azabicyclo[3.2.1]octan-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[8-[4-cyano-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-3-methyl-8-azabicyclo[3.2.1]octan-3-yl]carbamate
• PubChem CID: 166070681
• Molecular Formula: C27H29Cl2N9O2
• Molecular Weight: 582.50 g/mol
• Exact Mass: 581.18
• IUPAC Name: tert-butyl N-[8-[4-cyano-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-3-methyl-8-azabicyclo[3.2.1]octan-3-yl]carbamate
• SMILES: Cn1nc2ccc(-c3[nH]nc4nc(N5C6CCC5CC(C)(NC(=O)OC(C)(C)C)C6)nc(C#N)c34)c(Cl)c2c1Cl
• InChI: InChI=1S/C27H29Cl2N9O2/c1-26(2,3)40-25(39)33-27(4)10-13-6-7-14(11-27)38(13)24-31-17(12-30)19-21(34-35-23(19)32-24)15-8-9-16-18(20(15)28)22(29)37(5)36-16/h8-9,13-14H,6-7,10-11H2,1-5H3,(H,33,39)(H,31,32,34,35)
• InChIKey: XCANCCFLDTYMMY-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 137.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.50
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[8-[4-cyano-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-3-methyl-8-azabicyclo[3.2.1]octan-3-yl]carbamate?

The IUPAC name of tert-butyl N-[8-[4-cyano-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-3-methyl-8-azabicyclo[3.2.1]octan-3-yl]carbamate (CID 166070681) is tert-butyl N-[8-[4-cyano-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-3-methyl-8-azabicyclo[3.2.1]octan-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[8-[4-cyano-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-3-methyl-8-azabicyclo[3.2.1]octan-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[8-[4-cyano-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-3-methyl-8-azabicyclo[3.2.1]octan-3-yl]carbamate is Cn1nc2ccc(-c3[nH]nc4nc(N5C6CCC5CC(C)(NC(=O)OC(C)(C)C)C6)nc(C#N)c34)c(Cl)c2c1Cl.

What is the InChIKey of tert-butyl N-[8-[4-cyano-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-3-methyl-8-azabicyclo[3.2.1]octan-3-yl]carbamate?

The InChIKey is XCANCCFLDTYMMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29Cl2N9O2/c1-26(2,3)40-25(39)33-27(4)10-13-6-7-14(11-27)38(13)24-31-17(12-30)19-21(34-35-23(19)32-24)15-8-9-16-18(20(15)28)22(29)37(5)36-16/h8-9,13-14H,6-7,10-11H2,1-5H3,(H,33,39)(H,31,32,34,35).

What are the key properties of tert-butyl N-[8-[4-cyano-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-3-methyl-8-azabicyclo[3.2.1]octan-3-yl]carbamate?

tert-butyl N-[8-[4-cyano-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-3-methyl-8-azabicyclo[3.2.1]octan-3-yl]carbamate has a molecular weight of 582.50 g/mol, XLogP of 5.50, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[8-[4-cyano-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-3-methyl-8-azabicyclo[3.2.1]octan-3-yl]carbamate is sourced from PubChem (CID 166070681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).