2-[4-[(4-amino-5-chloro-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]pyrazol-1-yl]-N-methylacetamide

C12H13ClN8O — CID 147003138

IUPAC2-[4-[(4-amino-5-chloro-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]pyrazol-1-yl]-N-methylacetamide
SMILESCNC(=O)Cn1cc(Nc2nc(N)c3c(Cl)c[nH]c3n2)cn1
InChIInChI=1S/C12H13ClN8O/c1-15-8(22)5-21-4-6(2-17-21)18-12-19-10(14)9-7(13)3-16-11(9)20-12/h2-4H,5H2,1H3,(H,15,22)(H4,14,16,18,19,20)
InChIKeyASKQDRPVTBHGAU-UHFFFAOYSA-N
MW320.74 g/mol
LogP0.88
Rot. Bonds4

About 2-[4-[(4-amino-5-chloro-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]pyrazol-1-yl]-N-methylacetamide

2-[4-[(4-amino-5-chloro-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]pyrazol-1-yl]-N-methylacetamide (PubChem CID 147003138) has the molecular formula C12H13ClN8O and a molecular weight of 320.74 g/mol. Its IUPAC name is 2-[4-[(4-amino-5-chloro-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]pyrazol-1-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[4-[(4-amino-5-chloro-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]pyrazol-1-yl]-N-methylacetamide
PubChem CID147003138
Molecular FormulaC12H13ClN8O
Molecular Weight320.74 g/mol
Exact Mass320.09
IUPAC Name2-[4-[(4-amino-5-chloro-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]pyrazol-1-yl]-N-methylacetamide
SMILESCNC(=O)Cn1cc(Nc2nc(N)c3c(Cl)c[nH]c3n2)cn1
InChIInChI=1S/C12H13ClN8O/c1-15-8(22)5-21-4-6(2-17-21)18-12-19-10(14)9-7(13)3-16-11(9)20-12/h2-4H,5H2,1H3,(H,15,22)(H4,14,16,18,19,20)
InChIKeyASKQDRPVTBHGAU-UHFFFAOYSA-N
XLogP0.88
TPSA126.54 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.74
LogP ≤ 50.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-[4-[(4-amino-5-chloro-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]pyrazol-1-yl]-N-methylacetamide 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 2-[4-[(4-amino-5-chloro-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]pyrazol-1-yl]-N-methylacetamide?
The IUPAC name of 2-[4-[(4-amino-5-chloro-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]pyrazol-1-yl]-N-methylacetamide (CID 147003138) is 2-[4-[(4-amino-5-chloro-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]pyrazol-1-yl]-N-methylacetamide.
What is the SMILES notation for 2-[4-[(4-amino-5-chloro-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]pyrazol-1-yl]-N-methylacetamide?
The canonical SMILES for 2-[4-[(4-amino-5-chloro-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]pyrazol-1-yl]-N-methylacetamide is CNC(=O)Cn1cc(Nc2nc(N)c3c(Cl)c[nH]c3n2)cn1.
What is the InChIKey of 2-[4-[(4-amino-5-chloro-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]pyrazol-1-yl]-N-methylacetamide?
The InChIKey is ASKQDRPVTBHGAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN8O/c1-15-8(22)5-21-4-6(2-17-21)18-12-19-10(14)9-7(13)3-16-11(9)20-12/h2-4H,5H2,1H3,(H,15,22)(H4,14,16,18,19,20).
What are the key properties of 2-[4-[(4-amino-5-chloro-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]pyrazol-1-yl]-N-methylacetamide?
2-[4-[(4-amino-5-chloro-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]pyrazol-1-yl]-N-methylacetamide has a molecular weight of 320.74 g/mol, XLogP of 0.88, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-amino-5-chloro-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]pyrazol-1-yl]-N-methylacetamide is sourced from PubChem (CID 147003138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).