N-[4-[2-[(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-2-oxoethyl]phenyl]prop-2-enamide

C18H17N5O2 — CID 166421232

IUPACN-[4-[2-[(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-2-oxoethyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(CC(=O)Nc2ccnc3cc(C)nn23)cc1
InChIInChI=1S/C18H17N5O2/c1-3-17(24)20-14-6-4-13(5-7-14)11-18(25)21-15-8-9-19-16-10-12(2)22-23(15)16/h3-10H,1,11H2,2H3,(H,20,24)(H,21,25)
InChIKeyHTQOLUKSXRKOTJ-UHFFFAOYSA-N
MW335.37 g/mol
LogP2.34
Rot. Bonds5

About N-[4-[2-[(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-2-oxoethyl]phenyl]prop-2-enamide

N-[4-[2-[(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-2-oxoethyl]phenyl]prop-2-enamide (PubChem CID 166421232) has the molecular formula C18H17N5O2 and a molecular weight of 335.37 g/mol. Its IUPAC name is N-[4-[2-[(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-2-oxoethyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[2-[(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-2-oxoethyl]phenyl]prop-2-enamide
PubChem CID166421232
Molecular FormulaC18H17N5O2
Molecular Weight335.37 g/mol
Exact Mass335.14
IUPAC NameN-[4-[2-[(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-2-oxoethyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(CC(=O)Nc2ccnc3cc(C)nn23)cc1
InChIInChI=1S/C18H17N5O2/c1-3-17(24)20-14-6-4-13(5-7-14)11-18(25)21-15-8-9-19-16-10-12(2)22-23(15)16/h3-10H,1,11H2,2H3,(H,20,24)(H,21,25)
InChIKeyHTQOLUKSXRKOTJ-UHFFFAOYSA-N
XLogP2.34
TPSA88.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.37
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[4-[2-[(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-2-oxoethyl]phenyl]prop-2-enamide 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 N-[4-[2-[(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-2-oxoethyl]phenyl]prop-2-enamide?
The IUPAC name of N-[4-[2-[(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-2-oxoethyl]phenyl]prop-2-enamide (CID 166421232) is N-[4-[2-[(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-2-oxoethyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-[2-[(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-2-oxoethyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[4-[2-[(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-2-oxoethyl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(CC(=O)Nc2ccnc3cc(C)nn23)cc1.
What is the InChIKey of N-[4-[2-[(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-2-oxoethyl]phenyl]prop-2-enamide?
The InChIKey is HTQOLUKSXRKOTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O2/c1-3-17(24)20-14-6-4-13(5-7-14)11-18(25)21-15-8-9-19-16-10-12(2)22-23(15)16/h3-10H,1,11H2,2H3,(H,20,24)(H,21,25).
What are the key properties of N-[4-[2-[(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-2-oxoethyl]phenyl]prop-2-enamide?
N-[4-[2-[(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-2-oxoethyl]phenyl]prop-2-enamide has a molecular weight of 335.37 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-2-oxoethyl]phenyl]prop-2-enamide is sourced from PubChem (CID 166421232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).