N-cyclobutyl-4-[[3-methyl-5-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]bicyclo[2.2.2]octan-1-amine

C28H40N8 — CID 134331788

About N-cyclobutyl-4-[[3-methyl-5-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]bicyclo[2.2.2]octan-1-amine

N-cyclobutyl-4-[[3-methyl-5-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]bicyclo[2.2.2]octan-1-amine (PubChem CID 134331788) has the molecular formula C28H40N8 and a molecular weight of 488.68 g/mol. Its IUPAC name is N-cyclobutyl-4-[[3-methyl-5-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]bicyclo[2.2.2]octan-1-amine.

Molecular Properties

• Compound Name: N-cyclobutyl-4-[[3-methyl-5-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]bicyclo[2.2.2]octan-1-amine
• PubChem CID: 134331788
• Molecular Formula: C28H40N8
• Molecular Weight: 488.68 g/mol
• Exact Mass: 488.34
• IUPAC Name: N-cyclobutyl-4-[[3-methyl-5-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]bicyclo[2.2.2]octan-1-amine
• SMILES: Cc1nc(N2CCc3c(c(C)nn3CC34CCC(NC5CCC5)(CC3)CC4)C2)c2c(n1)c(C)nn2C
• InChI: InChI=1S/C28H40N8/c1-18-22-16-35(26-25-24(29-20(3)30-26)19(2)32-34(25)4)15-8-23(22)36(33-18)17-27-9-12-28(13-10-27,14-11-27)31-21-6-5-7-21/h21,31H,5-17H2,1-4H3
• InChIKey: CPWSJCANOVXJPJ-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 76.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.68
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-cyclobutyl-4-[[3-methyl-5-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]bicyclo[2.2.2]octan-1-amine?

The IUPAC name of N-cyclobutyl-4-[[3-methyl-5-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]bicyclo[2.2.2]octan-1-amine (CID 134331788) is N-cyclobutyl-4-[[3-methyl-5-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]bicyclo[2.2.2]octan-1-amine.

What is the SMILES notation for N-cyclobutyl-4-[[3-methyl-5-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]bicyclo[2.2.2]octan-1-amine?

The canonical SMILES for N-cyclobutyl-4-[[3-methyl-5-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]bicyclo[2.2.2]octan-1-amine is Cc1nc(N2CCc3c(c(C)nn3CC34CCC(NC5CCC5)(CC3)CC4)C2)c2c(n1)c(C)nn2C.

What is the InChIKey of N-cyclobutyl-4-[[3-methyl-5-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]bicyclo[2.2.2]octan-1-amine?

The InChIKey is CPWSJCANOVXJPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N8/c1-18-22-16-35(26-25-24(29-20(3)30-26)19(2)32-34(25)4)15-8-23(22)36(33-18)17-27-9-12-28(13-10-27,14-11-27)31-21-6-5-7-21/h21,31H,5-17H2,1-4H3.

What are the key properties of N-cyclobutyl-4-[[3-methyl-5-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]bicyclo[2.2.2]octan-1-amine?

N-cyclobutyl-4-[[3-methyl-5-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]bicyclo[2.2.2]octan-1-amine has a molecular weight of 488.68 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclobutyl-4-[[3-methyl-5-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]bicyclo[2.2.2]octan-1-amine is sourced from PubChem (CID 134331788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).