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

C24H22N6O2 — CID 86721832

IUPACN-[3-[6-amino-5-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2ncnc(N)c2-c2cnn(Cc3cccc(C)c3)c2)c1
InChIInChI=1S/C24H22N6O2/c1-3-21(31)29-19-8-5-9-20(11-19)32-24-22(23(25)26-15-27-24)18-12-28-30(14-18)13-17-7-4-6-16(2)10-17/h3-12,14-15H,1,13H2,2H3,(H,29,31)(H2,25,26,27)
InChIKeyLXNAGFCLBJRHPF-UHFFFAOYSA-N
MW426.48 g/mol
LogP4.20
Rot. Bonds7

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

N-[3-[6-amino-5-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]prop-2-enamide (PubChem CID 86721832) has the molecular formula C24H22N6O2 and a molecular weight of 426.48 g/mol. Its IUPAC name is N-[3-[6-amino-5-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[6-amino-5-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
PubChem CID86721832
Molecular FormulaC24H22N6O2
Molecular Weight426.48 g/mol
Exact Mass426.18
IUPAC NameN-[3-[6-amino-5-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2ncnc(N)c2-c2cnn(Cc3cccc(C)c3)c2)c1
InChIInChI=1S/C24H22N6O2/c1-3-21(31)29-19-8-5-9-20(11-19)32-24-22(23(25)26-15-27-24)18-12-28-30(14-18)13-17-7-4-6-16(2)10-17/h3-12,14-15H,1,13H2,2H3,(H,29,31)(H2,25,26,27)
InChIKeyLXNAGFCLBJRHPF-UHFFFAOYSA-N
XLogP4.20
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 54.20
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-[(3-methylphenyl)methyl]pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The IUPAC name of N-[3-[6-amino-5-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]prop-2-enamide (CID 86721832) is N-[3-[6-amino-5-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[6-amino-5-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The canonical SMILES for N-[3-[6-amino-5-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Oc2ncnc(N)c2-c2cnn(Cc3cccc(C)c3)c2)c1.
What is the InChIKey of N-[3-[6-amino-5-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The InChIKey is LXNAGFCLBJRHPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O2/c1-3-21(31)29-19-8-5-9-20(11-19)32-24-22(23(25)26-15-27-24)18-12-28-30(14-18)13-17-7-4-6-16(2)10-17/h3-12,14-15H,1,13H2,2H3,(H,29,31)(H2,25,26,27).
What are the key properties of N-[3-[6-amino-5-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
N-[3-[6-amino-5-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]prop-2-enamide has a molecular weight of 426.48 g/mol, XLogP of 4.20, 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-[(3-methylphenyl)methyl]pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]prop-2-enamide is sourced from PubChem (CID 86721832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).