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

C23H21N9O — CID 146448841

IUPAC2-methyl-4-[4-[5-(3-methyl-2-oxo-3,8-diazabicyclo[3.2.1]octan-8-yl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]pyrazol-1-yl]benzonitrile
SMILESCc1cc(-n2cc(-c3n[nH]c4cnc(N5C6CCC5C(=O)N(C)C6)nc34)cn2)ccc1C#N
InChIInChI=1S/C23H21N9O/c1-13-7-16(4-3-14(13)8-24)31-11-15(9-26-31)20-21-18(28-29-20)10-25-23(27-21)32-17-5-6-19(32)22(33)30(2)12-17/h3-4,7,9-11,17,19H,5-6,12H2,1-2H3,(H,28,29)
InChIKeyUMALOWIEVCLBEK-UHFFFAOYSA-N
MW439.48 g/mol
LogP2.20
Rot. Bonds3

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

2-methyl-4-[4-[5-(3-methyl-2-oxo-3,8-diazabicyclo[3.2.1]octan-8-yl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]pyrazol-1-yl]benzonitrile (PubChem CID 146448841) has the molecular formula C23H21N9O and a molecular weight of 439.48 g/mol. Its IUPAC name is 2-methyl-4-[4-[5-(3-methyl-2-oxo-3,8-diazabicyclo[3.2.1]octan-8-yl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]pyrazol-1-yl]benzonitrile.

Molecular Properties

Compound Name2-methyl-4-[4-[5-(3-methyl-2-oxo-3,8-diazabicyclo[3.2.1]octan-8-yl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]pyrazol-1-yl]benzonitrile
PubChem CID146448841
Molecular FormulaC23H21N9O
Molecular Weight439.48 g/mol
Exact Mass439.19
IUPAC Name2-methyl-4-[4-[5-(3-methyl-2-oxo-3,8-diazabicyclo[3.2.1]octan-8-yl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]pyrazol-1-yl]benzonitrile
SMILESCc1cc(-n2cc(-c3n[nH]c4cnc(N5C6CCC5C(=O)N(C)C6)nc34)cn2)ccc1C#N
InChIInChI=1S/C23H21N9O/c1-13-7-16(4-3-14(13)8-24)31-11-15(9-26-31)20-21-18(28-29-20)10-25-23(27-21)32-17-5-6-19(32)22(33)30(2)12-17/h3-4,7,9-11,17,19H,5-6,12H2,1-2H3,(H,28,29)
InChIKeyUMALOWIEVCLBEK-UHFFFAOYSA-N
XLogP2.20
TPSA119.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.48
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

3-methyl-8-[3-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-3,8-diazabicyclo[3.2.1]octan-2-one
CID 146449145
4-[4-[5-[2-[(dimethylamino)methyl]-5-formylpyrrolidin-1-yl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]pyrazol-1-yl]-2-fluoro-N-methylbenzamide
CID 146514284
4-[(1S,5R)-8-[3-[6-(3-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]benzonitrile
CID 146449036
1-cyclopropyl-3-methyl-4-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]piperazin-2-one
CID 155484442
8-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-3-propan-2-yl-3-azabicyclo[3.2.1]octan-2-one
CID 171357812
1-methyl-4-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-(oxan-4-yl)piperazin-2-one
CID 155484486
(1R,5S)-8-[3-[6-(3-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-2-oxa-8-azabicyclo[3.2.1]octane
CID 146514080
5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-3-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidine
CID 146448838
(3R,5S)-3,5-dimethyl-4-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]piperazine-1-carboxylic acid
CID 146448895
methyl 4-[3-(6-fluoro-3-pyridinyl)-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-3,5-dimethylpiperazine-1-carboxylate
CID 146514277
2-[3-[4-[5-[(2R,6S)-2,6-dimethylpiperazin-1-yl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]pyrrolidin-1-yl]ethanol
CID 175993838
methyl (3R,5S)-4-[3-[4-[(7S)-7-hydroxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]phenyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-3,5-dimethylpiperazine-1-carboxylate
CID 146514285

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[4-[5-(3-methyl-2-oxo-3,8-diazabicyclo[3.2.1]octan-8-yl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]pyrazol-1-yl]benzonitrile?
The IUPAC name of 2-methyl-4-[4-[5-(3-methyl-2-oxo-3,8-diazabicyclo[3.2.1]octan-8-yl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]pyrazol-1-yl]benzonitrile (CID 146448841) is 2-methyl-4-[4-[5-(3-methyl-2-oxo-3,8-diazabicyclo[3.2.1]octan-8-yl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]pyrazol-1-yl]benzonitrile.
What is the SMILES notation for 2-methyl-4-[4-[5-(3-methyl-2-oxo-3,8-diazabicyclo[3.2.1]octan-8-yl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]pyrazol-1-yl]benzonitrile?
The canonical SMILES for 2-methyl-4-[4-[5-(3-methyl-2-oxo-3,8-diazabicyclo[3.2.1]octan-8-yl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]pyrazol-1-yl]benzonitrile is Cc1cc(-n2cc(-c3n[nH]c4cnc(N5C6CCC5C(=O)N(C)C6)nc34)cn2)ccc1C#N.
What is the InChIKey of 2-methyl-4-[4-[5-(3-methyl-2-oxo-3,8-diazabicyclo[3.2.1]octan-8-yl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]pyrazol-1-yl]benzonitrile?
The InChIKey is UMALOWIEVCLBEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N9O/c1-13-7-16(4-3-14(13)8-24)31-11-15(9-26-31)20-21-18(28-29-20)10-25-23(27-21)32-17-5-6-19(32)22(33)30(2)12-17/h3-4,7,9-11,17,19H,5-6,12H2,1-2H3,(H,28,29).
What are the key properties of 2-methyl-4-[4-[5-(3-methyl-2-oxo-3,8-diazabicyclo[3.2.1]octan-8-yl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]pyrazol-1-yl]benzonitrile?
2-methyl-4-[4-[5-(3-methyl-2-oxo-3,8-diazabicyclo[3.2.1]octan-8-yl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]pyrazol-1-yl]benzonitrile has a molecular weight of 439.48 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[4-[5-(3-methyl-2-oxo-3,8-diazabicyclo[3.2.1]octan-8-yl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]pyrazol-1-yl]benzonitrile is sourced from PubChem (CID 146448841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).