N-[4-methoxy-3-[[4-[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide

C24H22N6O3 — CID 177374960

IUPACN-[4-methoxy-3-[[4-[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(OC)c(Nc2nccc(-c3cn[nH]c3-c3cccc(OC)c3)n2)c1
InChIInChI=1S/C24H22N6O3/c1-4-22(31)27-16-8-9-21(33-3)20(13-16)29-24-25-11-10-19(28-24)18-14-26-30-23(18)15-6-5-7-17(12-15)32-2/h4-14H,1H2,2-3H3,(H,26,30)(H,27,31)(H,25,28,29)
InChIKeyHQJXPHWMPXUYHN-UHFFFAOYSA-N
MW442.48 g/mol
LogP4.42
Rot. Bonds8

About N-[4-methoxy-3-[[4-[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide

N-[4-methoxy-3-[[4-[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 177374960) has the molecular formula C24H22N6O3 and a molecular weight of 442.48 g/mol. Its IUPAC name is N-[4-methoxy-3-[[4-[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-methoxy-3-[[4-[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
PubChem CID177374960
Molecular FormulaC24H22N6O3
Molecular Weight442.48 g/mol
Exact Mass442.18
IUPAC NameN-[4-methoxy-3-[[4-[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(OC)c(Nc2nccc(-c3cn[nH]c3-c3cccc(OC)c3)n2)c1
InChIInChI=1S/C24H22N6O3/c1-4-22(31)27-16-8-9-21(33-3)20(13-16)29-24-25-11-10-19(28-24)18-14-26-30-23(18)15-6-5-7-17(12-15)32-2/h4-14H,1H2,2-3H3,(H,26,30)(H,27,31)(H,25,28,29)
InChIKeyHQJXPHWMPXUYHN-UHFFFAOYSA-N
XLogP4.42
TPSA114.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[4-methoxy-3-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 118913171
N-[3-[[4-[4-(4-fluorophenyl)-2-(2-hydroxyethyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
CID 154633010
N-[3-[[4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
CID 71471355
4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoic acid
CID 69019170
N-(3-chlorophenyl)-4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
CID 71602992
N-[4-[[4-(3-methoxyphenyl)sulfanylpyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 59491776
N-[3-[2-(2,4-dimethoxyanilino)-5-methylpyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 67966797
2-N-(5-amino-2-methoxyphenyl)-5-chloro-4-N-naphthalen-2-ylpyrimidine-2,4-diamine;N-[3-[[5-chloro-4-(naphthalen-2-ylamino)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;prop-2-enoyl chloride
CID 160606190
N-(3-methoxyphenyl)prop-2-enamide
CID 4069606
5-methoxy-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-1H-indole-2-carboxamide
CID 59198189
N-(2,5-dimethoxyphenyl)-4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine
CID 58367858
N-[4-[2-(diethylamino)ethoxy]phenyl]-4-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]pyrimidin-2-amine
CID 10321920

Frequently Asked Questions

What is the IUPAC name of N-[4-methoxy-3-[[4-[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[4-methoxy-3-[[4-[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide (CID 177374960) is N-[4-methoxy-3-[[4-[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-methoxy-3-[[4-[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[4-methoxy-3-[[4-[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(OC)c(Nc2nccc(-c3cn[nH]c3-c3cccc(OC)c3)n2)c1.
What is the InChIKey of N-[4-methoxy-3-[[4-[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The InChIKey is HQJXPHWMPXUYHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O3/c1-4-22(31)27-16-8-9-21(33-3)20(13-16)29-24-25-11-10-19(28-24)18-14-26-30-23(18)15-6-5-7-17(12-15)32-2/h4-14H,1H2,2-3H3,(H,26,30)(H,27,31)(H,25,28,29).
What are the key properties of N-[4-methoxy-3-[[4-[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
N-[4-methoxy-3-[[4-[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide has a molecular weight of 442.48 g/mol, XLogP of 4.42, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methoxy-3-[[4-[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 177374960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).