N-[3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]prop-2-enamide

C17H16N6O2 — CID 122186145

IUPACN-[3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2nccc(Nc3cc(C)[nH]n3)n2)c1
InChIInChI=1S/C17H16N6O2/c1-3-16(24)19-12-5-4-6-13(10-12)25-17-18-8-7-14(21-17)20-15-9-11(2)22-23-15/h3-10H,1H2,2H3,(H,19,24)(H2,18,20,21,22,23)
InChIKeyGNRYZPQYVFGSTB-UHFFFAOYSA-N
MW336.36 g/mol
LogP3.17
Rot. Bonds6

About N-[3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]prop-2-enamide

N-[3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]prop-2-enamide (PubChem CID 122186145) has the molecular formula C17H16N6O2 and a molecular weight of 336.36 g/mol. Its IUPAC name is N-[3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]prop-2-enamide
PubChem CID122186145
Molecular FormulaC17H16N6O2
Molecular Weight336.36 g/mol
Exact Mass336.13
IUPAC NameN-[3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2nccc(Nc3cc(C)[nH]n3)n2)c1
InChIInChI=1S/C17H16N6O2/c1-3-16(24)19-12-5-4-6-13(10-12)25-17-18-8-7-14(21-17)20-15-9-11(2)22-23-15/h3-10H,1H2,2H3,(H,19,24)(H2,18,20,21,22,23)
InChIKeyGNRYZPQYVFGSTB-UHFFFAOYSA-N
XLogP3.17
TPSA104.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]prop-2-enamide?
The IUPAC name of N-[3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]prop-2-enamide (CID 122186145) is N-[3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]prop-2-enamide?
The canonical SMILES for N-[3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Oc2nccc(Nc3cc(C)[nH]n3)n2)c1.
What is the InChIKey of N-[3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]prop-2-enamide?
The InChIKey is GNRYZPQYVFGSTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O2/c1-3-16(24)19-12-5-4-6-13(10-12)25-17-18-8-7-14(21-17)20-15-9-11(2)22-23-15/h3-10H,1H2,2H3,(H,19,24)(H2,18,20,21,22,23).
What are the key properties of N-[3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]prop-2-enamide?
N-[3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]prop-2-enamide has a molecular weight of 336.36 g/mol, XLogP of 3.17, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]prop-2-enamide is sourced from PubChem (CID 122186145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).