N-[3-[6-amino-5-(1-benzylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide

C23H20N6O2 — CID 86721819

IUPACN-[3-[6-amino-5-(1-benzylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2ncnc(N)c2-c2cnn(Cc3ccccc3)c2)c1
InChIInChI=1S/C23H20N6O2/c1-2-20(30)28-18-9-6-10-19(11-18)31-23-21(22(24)25-15-26-23)17-12-27-29(14-17)13-16-7-4-3-5-8-16/h2-12,14-15H,1,13H2,(H,28,30)(H2,24,25,26)
InChIKeyIHEUZAMNLTZWOO-UHFFFAOYSA-N
MW412.45 g/mol
LogP3.89
Rot. Bonds7

About N-[3-[6-amino-5-(1-benzylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide

N-[3-[6-amino-5-(1-benzylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide (PubChem CID 86721819) has the molecular formula C23H20N6O2 and a molecular weight of 412.45 g/mol. Its IUPAC name is N-[3-[6-amino-5-(1-benzylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[6-amino-5-(1-benzylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide
PubChem CID86721819
Molecular FormulaC23H20N6O2
Molecular Weight412.45 g/mol
Exact Mass412.16
IUPAC NameN-[3-[6-amino-5-(1-benzylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2ncnc(N)c2-c2cnn(Cc3ccccc3)c2)c1
InChIInChI=1S/C23H20N6O2/c1-2-20(30)28-18-9-6-10-19(11-18)31-23-21(22(24)25-15-26-23)17-12-27-29(14-17)13-16-7-4-3-5-8-16/h2-12,14-15H,1,13H2,(H,28,30)(H2,24,25,26)
InChIKeyIHEUZAMNLTZWOO-UHFFFAOYSA-N
XLogP3.89
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[6-amino-5-(1-benzylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The IUPAC name of N-[3-[6-amino-5-(1-benzylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide (CID 86721819) is N-[3-[6-amino-5-(1-benzylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[6-amino-5-(1-benzylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The canonical SMILES for N-[3-[6-amino-5-(1-benzylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Oc2ncnc(N)c2-c2cnn(Cc3ccccc3)c2)c1.
What is the InChIKey of N-[3-[6-amino-5-(1-benzylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The InChIKey is IHEUZAMNLTZWOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O2/c1-2-20(30)28-18-9-6-10-19(11-18)31-23-21(22(24)25-15-26-23)17-12-27-29(14-17)13-16-7-4-3-5-8-16/h2-12,14-15H,1,13H2,(H,28,30)(H2,24,25,26).
What are the key properties of N-[3-[6-amino-5-(1-benzylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
N-[3-[6-amino-5-(1-benzylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide has a molecular weight of 412.45 g/mol, XLogP of 3.89, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-amino-5-(1-benzylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide is sourced from PubChem (CID 86721819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).