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

C14H15N7 — CID 148918889

IUPAC4-[(1S,4S)-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]3CN4)n2)cn1
InChIInChI=1S/C14H15N7/c1-20-7-10(5-18-20)13-17-4-9(3-15)14(19-13)21-8-11-2-12(21)6-16-11/h4-5,7,11-12,16H,2,6,8H2,1H3/t11-,12-/m0/s1
InChIKeyPKCSYIVAUXIMBY-RYUDHWBXSA-N
MW281.32 g/mol
LogP0.30
Rot. Bonds2

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

4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-5-carbonitrile (PubChem CID 148918889) has the molecular formula C14H15N7 and a molecular weight of 281.32 g/mol. Its IUPAC name is 4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-5-carbonitrile
PubChem CID148918889
Molecular FormulaC14H15N7
Molecular Weight281.32 g/mol
Exact Mass281.14
IUPAC Name4-[(1S,4S)-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]3CN4)n2)cn1
InChIInChI=1S/C14H15N7/c1-20-7-10(5-18-20)13-17-4-9(3-15)14(19-13)21-8-11-2-12(21)6-16-11/h4-5,7,11-12,16H,2,6,8H2,1H3/t11-,12-/m0/s1
InChIKeyPKCSYIVAUXIMBY-RYUDHWBXSA-N
XLogP0.30
TPSA82.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-5-carbonitrile?
The IUPAC name of 4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-5-carbonitrile (CID 148918889) is 4-[(1S,4S)-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)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[(1S,4S)-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]3CN4)n2)cn1.
What is the InChIKey of 4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-5-carbonitrile?
The InChIKey is PKCSYIVAUXIMBY-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H15N7/c1-20-7-10(5-18-20)13-17-4-9(3-15)14(19-13)21-8-11-2-12(21)6-16-11/h4-5,7,11-12,16H,2,6,8H2,1H3/t11-,12-/m0/s1.
What are the key properties of 4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-5-carbonitrile?
4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-5-carbonitrile has a molecular weight of 281.32 g/mol, XLogP of 0.30, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 148918889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).