tert-butyl N-[4-[[3-methyl-5-(2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]carbamate

C28H39N7O2 — CID 134342323

About tert-butyl N-[4-[[3-methyl-5-(2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]carbamate

tert-butyl N-[4-[[3-methyl-5-(2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]carbamate (PubChem CID 134342323) has the molecular formula C28H39N7O2 and a molecular weight of 505.67 g/mol. Its IUPAC name is tert-butyl N-[4-[[3-methyl-5-(2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[[3-methyl-5-(2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]carbamate
• PubChem CID: 134342323
• Molecular Formula: C28H39N7O2
• Molecular Weight: 505.67 g/mol
• Exact Mass: 505.32
• IUPAC Name: tert-butyl N-[4-[[3-methyl-5-(2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]carbamate
• SMILES: Cc1nc(N2CCc3c(c(C)nn3CC34CCC(NC(=O)OC(C)(C)C)(CC3)CC4)C2)c2cc[nH]c2n1
• InChI: InChI=1S/C28H39N7O2/c1-18-21-16-34(24-20-6-14-29-23(20)30-19(2)31-24)15-7-22(21)35(33-18)17-27-8-11-28(12-9-27,13-10-27)32-25(36)37-26(3,4)5/h6,14H,7-13,15-17H2,1-5H3,(H,32,36)(H,29,30,31)
• InChIKey: JGSMIIVIUJTVJJ-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 100.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.67
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[3-methyl-5-(2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]carbamate?

The IUPAC name of tert-butyl N-[4-[[3-methyl-5-(2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]carbamate (CID 134342323) is tert-butyl N-[4-[[3-methyl-5-(2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[[3-methyl-5-(2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]carbamate?

The canonical SMILES for tert-butyl N-[4-[[3-methyl-5-(2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]carbamate is Cc1nc(N2CCc3c(c(C)nn3CC34CCC(NC(=O)OC(C)(C)C)(CC3)CC4)C2)c2cc[nH]c2n1.

What is the InChIKey of tert-butyl N-[4-[[3-methyl-5-(2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]carbamate?

The InChIKey is JGSMIIVIUJTVJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N7O2/c1-18-21-16-34(24-20-6-14-29-23(20)30-19(2)31-24)15-7-22(21)35(33-18)17-27-8-11-28(12-9-27,13-10-27)32-25(36)37-26(3,4)5/h6,14H,7-13,15-17H2,1-5H3,(H,32,36)(H,29,30,31).

What are the key properties of tert-butyl N-[4-[[3-methyl-5-(2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]carbamate?

tert-butyl N-[4-[[3-methyl-5-(2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]carbamate has a molecular weight of 505.67 g/mol, XLogP of 4.95, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[[3-methyl-5-(2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]carbamate is sourced from PubChem (CID 134342323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).