1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-1-(1-propan-2-ylpyrazol-3-yl)urea

C19H19N7O — CID 174503598

IUPAC1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-1-(1-propan-2-ylpyrazol-3-yl)urea
SMILESCC(C)n1ccc(N(C(N)=O)c2cccc(C#Cc3cnc(N)nc3)c2)n1
InChIInChI=1S/C19H19N7O/c1-13(2)25-9-8-17(24-25)26(19(21)27)16-5-3-4-14(10-16)6-7-15-11-22-18(20)23-12-15/h3-5,8-13H,1-2H3,(H2,21,27)(H2,20,22,23)
InChIKeyASPPFZWRDGSMGU-UHFFFAOYSA-N
MW361.41 g/mol
LogP2.45
Rot. Bonds3

About 1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-1-(1-propan-2-ylpyrazol-3-yl)urea

1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-1-(1-propan-2-ylpyrazol-3-yl)urea (PubChem CID 174503598) has the molecular formula C19H19N7O and a molecular weight of 361.41 g/mol. Its IUPAC name is 1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-1-(1-propan-2-ylpyrazol-3-yl)urea.

Molecular Properties

Compound Name1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-1-(1-propan-2-ylpyrazol-3-yl)urea
PubChem CID174503598
Molecular FormulaC19H19N7O
Molecular Weight361.41 g/mol
Exact Mass361.17
IUPAC Name1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-1-(1-propan-2-ylpyrazol-3-yl)urea
SMILESCC(C)n1ccc(N(C(N)=O)c2cccc(C#Cc3cnc(N)nc3)c2)n1
InChIInChI=1S/C19H19N7O/c1-13(2)25-9-8-17(24-25)26(19(21)27)16-5-3-4-14(10-16)6-7-15-11-22-18(20)23-12-15/h3-5,8-13H,1-2H3,(H2,21,27)(H2,20,22,23)
InChIKeyASPPFZWRDGSMGU-UHFFFAOYSA-N
XLogP2.45
TPSA115.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.41
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-1-(1-propan-2-ylpyrazol-3-yl)urea 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-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-1-(1-propan-2-ylpyrazol-3-yl)urea?
The IUPAC name of 1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-1-(1-propan-2-ylpyrazol-3-yl)urea (CID 174503598) is 1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-1-(1-propan-2-ylpyrazol-3-yl)urea.
What is the SMILES notation for 1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-1-(1-propan-2-ylpyrazol-3-yl)urea?
The canonical SMILES for 1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-1-(1-propan-2-ylpyrazol-3-yl)urea is CC(C)n1ccc(N(C(N)=O)c2cccc(C#Cc3cnc(N)nc3)c2)n1.
What is the InChIKey of 1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-1-(1-propan-2-ylpyrazol-3-yl)urea?
The InChIKey is ASPPFZWRDGSMGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N7O/c1-13(2)25-9-8-17(24-25)26(19(21)27)16-5-3-4-14(10-16)6-7-15-11-22-18(20)23-12-15/h3-5,8-13H,1-2H3,(H2,21,27)(H2,20,22,23).
What are the key properties of 1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-1-(1-propan-2-ylpyrazol-3-yl)urea?
1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-1-(1-propan-2-ylpyrazol-3-yl)urea has a molecular weight of 361.41 g/mol, XLogP of 2.45, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-1-(1-propan-2-ylpyrazol-3-yl)urea is sourced from PubChem (CID 174503598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).