3-[(1S,5R)-3-[2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]butanenitrile

C17H22N8 — CID 118878056

IUPAC3-[(1S,5R)-3-[2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]butanenitrile
SMILESCC(CC#N)N1[C@@H]2CC[C@H]1CN(c1ccnc(Nc3cn[nH]c3)n1)C2
InChIInChI=1S/C17H22N8/c1-12(4-6-18)25-14-2-3-15(25)11-24(10-14)16-5-7-19-17(23-16)22-13-8-20-21-9-13/h5,7-9,12,14-15H,2-4,10-11H2,1H3,(H,20,21)(H,19,22,23)/t12?,14-,15+
InChIKeyXWQKSEWBFRDMOR-LQDVMPOASA-N
MW338.42 g/mol
LogP1.90
Rot. Bonds5

About 3-[(1S,5R)-3-[2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]butanenitrile

3-[(1S,5R)-3-[2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]butanenitrile (PubChem CID 118878056) has the molecular formula C17H22N8 and a molecular weight of 338.42 g/mol. Its IUPAC name is 3-[(1S,5R)-3-[2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]butanenitrile.

Molecular Properties

Compound Name3-[(1S,5R)-3-[2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]butanenitrile
PubChem CID118878056
Molecular FormulaC17H22N8
Molecular Weight338.42 g/mol
Exact Mass338.20
IUPAC Name3-[(1S,5R)-3-[2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]butanenitrile
SMILESCC(CC#N)N1[C@@H]2CC[C@H]1CN(c1ccnc(Nc3cn[nH]c3)n1)C2
InChIInChI=1S/C17H22N8/c1-12(4-6-18)25-14-2-3-15(25)11-24(10-14)16-5-7-19-17(23-16)22-13-8-20-21-9-13/h5,7-9,12,14-15H,2-4,10-11H2,1H3,(H,20,21)(H,19,22,23)/t12?,14-,15+
InChIKeyXWQKSEWBFRDMOR-LQDVMPOASA-N
XLogP1.90
TPSA96.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.42
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[(1S,5R)-3-[2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]butanenitrile 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 3-[(1S,5R)-3-[2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]butanenitrile?
The IUPAC name of 3-[(1S,5R)-3-[2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]butanenitrile (CID 118878056) is 3-[(1S,5R)-3-[2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]butanenitrile.
What is the SMILES notation for 3-[(1S,5R)-3-[2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]butanenitrile?
The canonical SMILES for 3-[(1S,5R)-3-[2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]butanenitrile is CC(CC#N)N1[C@@H]2CC[C@H]1CN(c1ccnc(Nc3cn[nH]c3)n1)C2.
What is the InChIKey of 3-[(1S,5R)-3-[2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]butanenitrile?
The InChIKey is XWQKSEWBFRDMOR-LQDVMPOASA-N. The full InChI is InChI=1S/C17H22N8/c1-12(4-6-18)25-14-2-3-15(25)11-24(10-14)16-5-7-19-17(23-16)22-13-8-20-21-9-13/h5,7-9,12,14-15H,2-4,10-11H2,1H3,(H,20,21)(H,19,22,23)/t12?,14-,15+.
What are the key properties of 3-[(1S,5R)-3-[2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]butanenitrile?
3-[(1S,5R)-3-[2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]butanenitrile has a molecular weight of 338.42 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,5R)-3-[2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]butanenitrile is sourced from PubChem (CID 118878056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).