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]-N-(oxetan-3-ylmethyl)bicyclo[2.2.2]octan-1-amine

C28H40N8O — CID 134330540

IUPAC4-[[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]-N-(oxetan-3-ylmethyl)bicyclo[2.2.2]octan-1-amine
SMILESCc1nc(N2CCc3c(c(C)nn3CC34CCC(NCC5COC5)(CC3)CC4)C2)c2c(n1)c(C)nn2C
InChIInChI=1S/C28H40N8O/c1-18-22-14-35(26-25-24(30-20(3)31-26)19(2)32-34(25)4)12-5-23(22)36(33-18)17-27-6-9-28(10-7-27,11-8-27)29-13-21-15-37-16-21/h21,29H,5-17H2,1-4H3
InChIKeyFBKBQRYGXXZVKV-UHFFFAOYSA-N
MW504.68 g/mol
LogP3.38
Rot. Bonds6

About 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]-N-(oxetan-3-ylmethyl)bicyclo[2.2.2]octan-1-amine

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]-N-(oxetan-3-ylmethyl)bicyclo[2.2.2]octan-1-amine (PubChem CID 134330540) has the molecular formula C28H40N8O and a molecular weight of 504.68 g/mol. Its IUPAC name is 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]-N-(oxetan-3-ylmethyl)bicyclo[2.2.2]octan-1-amine.

Molecular Properties

Compound Name4-[[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]-N-(oxetan-3-ylmethyl)bicyclo[2.2.2]octan-1-amine
PubChem CID134330540
Molecular FormulaC28H40N8O
Molecular Weight504.68 g/mol
Exact Mass504.33
IUPAC Name4-[[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]-N-(oxetan-3-ylmethyl)bicyclo[2.2.2]octan-1-amine
SMILESCc1nc(N2CCc3c(c(C)nn3CC34CCC(NCC5COC5)(CC3)CC4)C2)c2c(n1)c(C)nn2C
InChIInChI=1S/C28H40N8O/c1-18-22-14-35(26-25-24(30-20(3)31-26)19(2)32-34(25)4)12-5-23(22)36(33-18)17-27-6-9-28(10-7-27,11-8-27)29-13-21-15-37-16-21/h21,29H,5-17H2,1-4H3
InChIKeyFBKBQRYGXXZVKV-UHFFFAOYSA-N
XLogP3.38
TPSA85.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.68
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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]-N-(oxetan-3-ylmethyl)bicyclo[2.2.2]octan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]-N-(oxetan-3-ylmethyl)bicyclo[2.2.2]octan-1-amine?
The IUPAC name of 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]-N-(oxetan-3-ylmethyl)bicyclo[2.2.2]octan-1-amine (CID 134330540) is 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]-N-(oxetan-3-ylmethyl)bicyclo[2.2.2]octan-1-amine.
What is the SMILES notation for 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]-N-(oxetan-3-ylmethyl)bicyclo[2.2.2]octan-1-amine?
The canonical SMILES for 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]-N-(oxetan-3-ylmethyl)bicyclo[2.2.2]octan-1-amine is Cc1nc(N2CCc3c(c(C)nn3CC34CCC(NCC5COC5)(CC3)CC4)C2)c2c(n1)c(C)nn2C.
What is the InChIKey of 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]-N-(oxetan-3-ylmethyl)bicyclo[2.2.2]octan-1-amine?
The InChIKey is FBKBQRYGXXZVKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N8O/c1-18-22-14-35(26-25-24(30-20(3)31-26)19(2)32-34(25)4)12-5-23(22)36(33-18)17-27-6-9-28(10-7-27,11-8-27)29-13-21-15-37-16-21/h21,29H,5-17H2,1-4H3.
What are the key properties of 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]-N-(oxetan-3-ylmethyl)bicyclo[2.2.2]octan-1-amine?
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]-N-(oxetan-3-ylmethyl)bicyclo[2.2.2]octan-1-amine has a molecular weight of 504.68 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-N-(oxetan-3-ylmethyl)bicyclo[2.2.2]octan-1-amine is sourced from PubChem (CID 134330540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).