4-[(1S,4S)-5-(cyclobutanecarbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-5-carbonitrile

C19H21N7O — CID 155649693

IUPAC4-[(1S,4S)-5-(cyclobutanecarbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-5-carbonitrile
SMILESCn1cc(-c2ncc(C#N)c(N3C[C@@H]4C[C@H]3CN4C(=O)C3CCC3)n2)cn1
InChIInChI=1S/C19H21N7O/c1-24-9-14(8-22-24)17-21-7-13(6-20)18(23-17)25-10-16-5-15(25)11-26(16)19(27)12-3-2-4-12/h7-9,12,15-16H,2-5,10-11H2,1H3/t15-,16-/m0/s1
InChIKeyGLEZDGRNAFBDTK-HOTGVXAUSA-N
MW363.43 g/mol
LogP1.34
Rot. Bonds3

About 4-[(1S,4S)-5-(cyclobutanecarbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-5-carbonitrile

4-[(1S,4S)-5-(cyclobutanecarbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-5-carbonitrile (PubChem CID 155649693) has the molecular formula C19H21N7O and a molecular weight of 363.43 g/mol. Its IUPAC name is 4-[(1S,4S)-5-(cyclobutanecarbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[(1S,4S)-5-(cyclobutanecarbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-5-carbonitrile
PubChem CID155649693
Molecular FormulaC19H21N7O
Molecular Weight363.43 g/mol
Exact Mass363.18
IUPAC Name4-[(1S,4S)-5-(cyclobutanecarbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-5-carbonitrile
SMILESCn1cc(-c2ncc(C#N)c(N3C[C@@H]4C[C@H]3CN4C(=O)C3CCC3)n2)cn1
InChIInChI=1S/C19H21N7O/c1-24-9-14(8-22-24)17-21-7-13(6-20)18(23-17)25-10-16-5-15(25)11-26(16)19(27)12-3-2-4-12/h7-9,12,15-16H,2-5,10-11H2,1H3/t15-,16-/m0/s1
InChIKeyGLEZDGRNAFBDTK-HOTGVXAUSA-N
XLogP1.34
TPSA90.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.43
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[(1S,4S)-5-(cyclobutanecarbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S,4S)-5-(cyclobutanecarbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-5-carbonitrile?
The IUPAC name of 4-[(1S,4S)-5-(cyclobutanecarbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-5-carbonitrile (CID 155649693) is 4-[(1S,4S)-5-(cyclobutanecarbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[(1S,4S)-5-(cyclobutanecarbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[(1S,4S)-5-(cyclobutanecarbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-5-carbonitrile is Cn1cc(-c2ncc(C#N)c(N3C[C@@H]4C[C@H]3CN4C(=O)C3CCC3)n2)cn1.
What is the InChIKey of 4-[(1S,4S)-5-(cyclobutanecarbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-5-carbonitrile?
The InChIKey is GLEZDGRNAFBDTK-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H21N7O/c1-24-9-14(8-22-24)17-21-7-13(6-20)18(23-17)25-10-16-5-15(25)11-26(16)19(27)12-3-2-4-12/h7-9,12,15-16H,2-5,10-11H2,1H3/t15-,16-/m0/s1.
What are the key properties of 4-[(1S,4S)-5-(cyclobutanecarbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-5-carbonitrile?
4-[(1S,4S)-5-(cyclobutanecarbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-5-carbonitrile has a molecular weight of 363.43 g/mol, XLogP of 1.34, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,4S)-5-(cyclobutanecarbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 155649693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).