1-[2-[4-[[4-(benzylamino)-5-chloropyrimidin-2-yl]amino]pyrazol-1-yl]acetyl]azetidine-3-carbonitrile

C20H19ClN8O — CID 90024858

IUPAC1-[2-[4-[[4-(benzylamino)-5-chloropyrimidin-2-yl]amino]pyrazol-1-yl]acetyl]azetidine-3-carbonitrile
SMILESN#CC1CN(C(=O)Cn2cc(Nc3ncc(Cl)c(NCc4ccccc4)n3)cn2)C1
InChIInChI=1S/C20H19ClN8O/c21-17-9-24-20(27-19(17)23-7-14-4-2-1-3-5-14)26-16-8-25-29(12-16)13-18(30)28-10-15(6-22)11-28/h1-5,8-9,12,15H,7,10-11,13H2,(H2,23,24,26,27)
InChIKeyHYYFMAHFFXDFOW-UHFFFAOYSA-N
MW422.88 g/mol
LogP2.66
Rot. Bonds7

About 1-[2-[4-[[4-(benzylamino)-5-chloropyrimidin-2-yl]amino]pyrazol-1-yl]acetyl]azetidine-3-carbonitrile

1-[2-[4-[[4-(benzylamino)-5-chloropyrimidin-2-yl]amino]pyrazol-1-yl]acetyl]azetidine-3-carbonitrile (PubChem CID 90024858) has the molecular formula C20H19ClN8O and a molecular weight of 422.88 g/mol. Its IUPAC name is 1-[2-[4-[[4-(benzylamino)-5-chloropyrimidin-2-yl]amino]pyrazol-1-yl]acetyl]azetidine-3-carbonitrile.

Molecular Properties

Compound Name1-[2-[4-[[4-(benzylamino)-5-chloropyrimidin-2-yl]amino]pyrazol-1-yl]acetyl]azetidine-3-carbonitrile
PubChem CID90024858
Molecular FormulaC20H19ClN8O
Molecular Weight422.88 g/mol
Exact Mass422.14
IUPAC Name1-[2-[4-[[4-(benzylamino)-5-chloropyrimidin-2-yl]amino]pyrazol-1-yl]acetyl]azetidine-3-carbonitrile
SMILESN#CC1CN(C(=O)Cn2cc(Nc3ncc(Cl)c(NCc4ccccc4)n3)cn2)C1
InChIInChI=1S/C20H19ClN8O/c21-17-9-24-20(27-19(17)23-7-14-4-2-1-3-5-14)26-16-8-25-29(12-16)13-18(30)28-10-15(6-22)11-28/h1-5,8-9,12,15H,7,10-11,13H2,(H2,23,24,26,27)
InChIKeyHYYFMAHFFXDFOW-UHFFFAOYSA-N
XLogP2.66
TPSA111.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.88
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[2-[4-[[4-(benzylamino)-5-chloropyrimidin-2-yl]amino]pyrazol-1-yl]acetyl]azetidine-3-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 1-[2-[4-[[4-(benzylamino)-5-chloropyrimidin-2-yl]amino]pyrazol-1-yl]acetyl]azetidine-3-carbonitrile?
The IUPAC name of 1-[2-[4-[[4-(benzylamino)-5-chloropyrimidin-2-yl]amino]pyrazol-1-yl]acetyl]azetidine-3-carbonitrile (CID 90024858) is 1-[2-[4-[[4-(benzylamino)-5-chloropyrimidin-2-yl]amino]pyrazol-1-yl]acetyl]azetidine-3-carbonitrile.
What is the SMILES notation for 1-[2-[4-[[4-(benzylamino)-5-chloropyrimidin-2-yl]amino]pyrazol-1-yl]acetyl]azetidine-3-carbonitrile?
The canonical SMILES for 1-[2-[4-[[4-(benzylamino)-5-chloropyrimidin-2-yl]amino]pyrazol-1-yl]acetyl]azetidine-3-carbonitrile is N#CC1CN(C(=O)Cn2cc(Nc3ncc(Cl)c(NCc4ccccc4)n3)cn2)C1.
What is the InChIKey of 1-[2-[4-[[4-(benzylamino)-5-chloropyrimidin-2-yl]amino]pyrazol-1-yl]acetyl]azetidine-3-carbonitrile?
The InChIKey is HYYFMAHFFXDFOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN8O/c21-17-9-24-20(27-19(17)23-7-14-4-2-1-3-5-14)26-16-8-25-29(12-16)13-18(30)28-10-15(6-22)11-28/h1-5,8-9,12,15H,7,10-11,13H2,(H2,23,24,26,27).
What are the key properties of 1-[2-[4-[[4-(benzylamino)-5-chloropyrimidin-2-yl]amino]pyrazol-1-yl]acetyl]azetidine-3-carbonitrile?
1-[2-[4-[[4-(benzylamino)-5-chloropyrimidin-2-yl]amino]pyrazol-1-yl]acetyl]azetidine-3-carbonitrile has a molecular weight of 422.88 g/mol, XLogP of 2.66, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[[4-(benzylamino)-5-chloropyrimidin-2-yl]amino]pyrazol-1-yl]acetyl]azetidine-3-carbonitrile is sourced from PubChem (CID 90024858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).