2-(1-methylpyrazol-4-yl)-4-[(1S,4S)-5-(1,3-oxazole-4-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrimidine-5-carbonitrile

C19H18N8O2 — CID 155405518

IUPAC2-(1-methylpyrazol-4-yl)-4-[(1S,4S)-5-(1,3-oxazole-4-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrimidine-5-carbonitrile
SMILESCn1cc(-c2ncc(C#N)c(N3C[C@@H]4CC[C@H]3CN4C(=O)c3cocn3)n2)cn1
InChIInChI=1S/C19H18N8O2/c1-25-7-13(6-23-25)17-21-5-12(4-20)18(24-17)26-8-15-3-2-14(26)9-27(15)19(28)16-10-29-11-22-16/h5-7,10-11,14-15H,2-3,8-9H2,1H3/t14-,15-/m0/s1
InChIKeyGZORCEZXMMOHSG-GJZGRUSLSA-N
MW390.41 g/mol
LogP1.23
Rot. Bonds3

About 2-(1-methylpyrazol-4-yl)-4-[(1S,4S)-5-(1,3-oxazole-4-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrimidine-5-carbonitrile

2-(1-methylpyrazol-4-yl)-4-[(1S,4S)-5-(1,3-oxazole-4-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrimidine-5-carbonitrile (PubChem CID 155405518) has the molecular formula C19H18N8O2 and a molecular weight of 390.41 g/mol. Its IUPAC name is 2-(1-methylpyrazol-4-yl)-4-[(1S,4S)-5-(1,3-oxazole-4-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-(1-methylpyrazol-4-yl)-4-[(1S,4S)-5-(1,3-oxazole-4-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrimidine-5-carbonitrile
PubChem CID155405518
Molecular FormulaC19H18N8O2
Molecular Weight390.41 g/mol
Exact Mass390.16
IUPAC Name2-(1-methylpyrazol-4-yl)-4-[(1S,4S)-5-(1,3-oxazole-4-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrimidine-5-carbonitrile
SMILESCn1cc(-c2ncc(C#N)c(N3C[C@@H]4CC[C@H]3CN4C(=O)c3cocn3)n2)cn1
InChIInChI=1S/C19H18N8O2/c1-25-7-13(6-23-25)17-21-5-12(4-20)18(24-17)26-8-15-3-2-14(26)9-27(15)19(28)16-10-29-11-22-16/h5-7,10-11,14-15H,2-3,8-9H2,1H3/t14-,15-/m0/s1
InChIKeyGZORCEZXMMOHSG-GJZGRUSLSA-N
XLogP1.23
TPSA116.97 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.41
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

4-[(1S,4S)-5-(cyclobutanecarbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-5-carbonitrile
CID 155649693
4-[4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-5-carbonitrile
CID 155405592
4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-5-carbonitrile
CID 148918889
2-(1-methylpyrazol-4-yl)-4-[(1S,4S)-5-(3-pyrrol-1-ylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidine-5-carbonitrile
CID 155649696
4-[(1S,4R)-5-(3-fluoropropyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-5-carbonitrile
CID 150869435
4-methyl-2-(1-methylpyrazol-4-yl)pyrimidine-5-carbonitrile
CID 155404865
4-[4-[1-(methoxymethyl)cyclopropanecarbonyl]-2-methylpiperazin-1-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-5-carbonitrile
CID 155405599
4-[4-[3-(2-fluoroethoxy)phenyl]-2-methylpiperazin-1-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-5-carbonitrile
CID 155405494
4-[5-cyano-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]-2-methylpiperazine-1-carboxylic acid
CID 155227543
[(1R,5S)-6-(1-methylpyrazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-2-ylmethanone
CID 164642742
N-(1-methylpyrazol-4-yl)-1,3-oxazole-4-carboxamide;dihydrochloride
CID 118471591
[5-[6-(cyclopropylmethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-(2-methylpyrazol-3-yl)methanone
CID 167971764

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpyrazol-4-yl)-4-[(1S,4S)-5-(1,3-oxazole-4-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrimidine-5-carbonitrile?
The IUPAC name of 2-(1-methylpyrazol-4-yl)-4-[(1S,4S)-5-(1,3-oxazole-4-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrimidine-5-carbonitrile (CID 155405518) is 2-(1-methylpyrazol-4-yl)-4-[(1S,4S)-5-(1,3-oxazole-4-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-(1-methylpyrazol-4-yl)-4-[(1S,4S)-5-(1,3-oxazole-4-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-(1-methylpyrazol-4-yl)-4-[(1S,4S)-5-(1,3-oxazole-4-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrimidine-5-carbonitrile is Cn1cc(-c2ncc(C#N)c(N3C[C@@H]4CC[C@H]3CN4C(=O)c3cocn3)n2)cn1.
What is the InChIKey of 2-(1-methylpyrazol-4-yl)-4-[(1S,4S)-5-(1,3-oxazole-4-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrimidine-5-carbonitrile?
The InChIKey is GZORCEZXMMOHSG-GJZGRUSLSA-N. The full InChI is InChI=1S/C19H18N8O2/c1-25-7-13(6-23-25)17-21-5-12(4-20)18(24-17)26-8-15-3-2-14(26)9-27(15)19(28)16-10-29-11-22-16/h5-7,10-11,14-15H,2-3,8-9H2,1H3/t14-,15-/m0/s1.
What are the key properties of 2-(1-methylpyrazol-4-yl)-4-[(1S,4S)-5-(1,3-oxazole-4-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrimidine-5-carbonitrile?
2-(1-methylpyrazol-4-yl)-4-[(1S,4S)-5-(1,3-oxazole-4-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrimidine-5-carbonitrile has a molecular weight of 390.41 g/mol, XLogP of 1.23, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpyrazol-4-yl)-4-[(1S,4S)-5-(1,3-oxazole-4-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 155405518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).