3-methyl-8-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-3,8-diazabicyclo[3.2.1]octan-2-one

C16H18N8O — CID 146448902

IUPAC3-methyl-8-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-3,8-diazabicyclo[3.2.1]octan-2-one
SMILESCN1CC2CCC(C1=O)N2c1ncc2[nH]nc(-c3cnn(C)c3)c2n1
InChIInChI=1S/C16H18N8O/c1-22-8-10-3-4-12(15(22)25)24(10)16-17-6-11-14(19-16)13(21-20-11)9-5-18-23(2)7-9/h5-7,10,12H,3-4,8H2,1-2H3,(H,20,21)
InChIKeyCAWDXLYWGCKCLD-UHFFFAOYSA-N
MW338.38 g/mol
LogP0.56
Rot. Bonds2

About 3-methyl-8-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-3,8-diazabicyclo[3.2.1]octan-2-one

3-methyl-8-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-3,8-diazabicyclo[3.2.1]octan-2-one (PubChem CID 146448902) has the molecular formula C16H18N8O and a molecular weight of 338.38 g/mol. Its IUPAC name is 3-methyl-8-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-3,8-diazabicyclo[3.2.1]octan-2-one.

Molecular Properties

Compound Name3-methyl-8-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-3,8-diazabicyclo[3.2.1]octan-2-one
PubChem CID146448902
Molecular FormulaC16H18N8O
Molecular Weight338.38 g/mol
Exact Mass338.16
IUPAC Name3-methyl-8-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-3,8-diazabicyclo[3.2.1]octan-2-one
SMILESCN1CC2CCC(C1=O)N2c1ncc2[nH]nc(-c3cnn(C)c3)c2n1
InChIInChI=1S/C16H18N8O/c1-22-8-10-3-4-12(15(22)25)24(10)16-17-6-11-14(19-16)13(21-20-11)9-5-18-23(2)7-9/h5-7,10,12H,3-4,8H2,1-2H3,(H,20,21)
InChIKeyCAWDXLYWGCKCLD-UHFFFAOYSA-N
XLogP0.56
TPSA95.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.38
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-methyl-8-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-3,8-diazabicyclo[3.2.1]octan-2-one with MolForge

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Related Compounds

Bms-754807
CID 24785538
(2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methyl-N-pyrazin-2-ylpyrrolidine-2-carboxamide
CID 24785273
(2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-(6-fluoro-3-pyridinyl)pyrrolidine-2-carboxamide
CID 24785806
3-[7-[4-[(dimethylamino)methyl]pyrazol-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-N,1-dimethylpyrrolo[2,3-c]pyridine-5-carboxamide
CID 162653191
(2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-pyridin-3-ylpyrrolidine-2-carboxamide
CID 24785807
(S)-1-(4-(5-cyclopropyl-1H-pyrazol-3-ylamino)pyrrolo[1,2-f][1,2,4]triazin-2-yl)pyrrolidine-2-carboxamide
CID 44597056
(R)-1-(4-(5-cyclopropyl-1H-pyrazol-3-ylamino)pyrrolo[1,2-f][1,2,4]triazin-2-yl)pyrrolidine-2-carboxamide
CID 44597164
(2S)-1-[4-[(5-Cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-phenyl-2-pyrrolidinecarboxamide
CID 44597165
(2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-(4-methylphenyl)pyrrolidine-2-carboxamide
CID 44597166
(2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-methyl-N-phenylpyrrolidine-2-carboxamide
CID 44597167
(2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methyl-N-pyridin-3-ylpyrrolidine-2-carboxamide
CID 44597168
1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-3-phenylpropan-1-one
CID 53317607

Frequently Asked Questions

What is the IUPAC name of 3-methyl-8-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-3,8-diazabicyclo[3.2.1]octan-2-one?
The IUPAC name of 3-methyl-8-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-3,8-diazabicyclo[3.2.1]octan-2-one (CID 146448902) is 3-methyl-8-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-3,8-diazabicyclo[3.2.1]octan-2-one.
What is the SMILES notation for 3-methyl-8-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-3,8-diazabicyclo[3.2.1]octan-2-one?
The canonical SMILES for 3-methyl-8-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-3,8-diazabicyclo[3.2.1]octan-2-one is CN1CC2CCC(C1=O)N2c1ncc2[nH]nc(-c3cnn(C)c3)c2n1.
What is the InChIKey of 3-methyl-8-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-3,8-diazabicyclo[3.2.1]octan-2-one?
The InChIKey is CAWDXLYWGCKCLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N8O/c1-22-8-10-3-4-12(15(22)25)24(10)16-17-6-11-14(19-16)13(21-20-11)9-5-18-23(2)7-9/h5-7,10,12H,3-4,8H2,1-2H3,(H,20,21).
What are the key properties of 3-methyl-8-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-3,8-diazabicyclo[3.2.1]octan-2-one?
3-methyl-8-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-3,8-diazabicyclo[3.2.1]octan-2-one has a molecular weight of 338.38 g/mol, XLogP of 0.56, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-3,8-diazabicyclo[3.2.1]octan-2-one is sourced from PubChem (CID 146448902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).