N-[3-[[4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide

C22H24N5O3P — CID 71471355

IUPACN-[3-[[4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(OC)c(Nc2nccc(Nc3ccccc3P(C)(C)=O)n2)c1
InChIInChI=1S/C22H24N5O3P/c1-5-21(28)24-15-10-11-18(30-2)17(14-15)26-22-23-13-12-20(27-22)25-16-8-6-7-9-19(16)31(3,4)29/h5-14H,1H2,2-4H3,(H,24,28)(H2,23,25,26,27)
InChIKeyDVBGQPJSSHZFQM-UHFFFAOYSA-N
MW437.44 g/mol
LogP4.34
Rot. Bonds8

About N-[3-[[4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide

N-[3-[[4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 71471355) has the molecular formula C22H24N5O3P and a molecular weight of 437.44 g/mol. Its IUPAC name is N-[3-[[4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
PubChem CID71471355
Molecular FormulaC22H24N5O3P
Molecular Weight437.44 g/mol
Exact Mass437.16
IUPAC NameN-[3-[[4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(OC)c(Nc2nccc(Nc3ccccc3P(C)(C)=O)n2)c1
InChIInChI=1S/C22H24N5O3P/c1-5-21(28)24-15-10-11-18(30-2)17(14-15)26-22-23-13-12-20(27-22)25-16-8-6-7-9-19(16)31(3,4)29/h5-14H,1H2,2-4H3,(H,24,28)(H2,23,25,26,27)
InChIKeyDVBGQPJSSHZFQM-UHFFFAOYSA-N
XLogP4.34
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.44
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[[6-[(3-dimethylphosphoryl-2-pyridinyl)amino]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide
CID 118129146
N-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]but-2-enamide
CID 70977785
N-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]pent-2-enamide
CID 123398439
N-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-(oxetan-3-yloxy)phenyl]prop-2-enamide
CID 90066263
N-[4-methoxy-3-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 118913171
N-[2-[2-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]-5-[[4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 155183853
4-N-(2-dimethylphosphorylphenyl)-2-N-prop-1-en-2-ylpyrimidine-2,4-diamine
CID 142365892
N-[2-[4-(dimethylamino)-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]benzamide
CID 155538664
N-[[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]methyl]prop-2-enamide
CID 89261735
2-[[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]benzamide
CID 130412802
N-[5-[[4-(2-dimethylphosphorylanilino)-5-fluoropyrimidin-2-yl]amino]-2-fluorophenyl]prop-2-enamide
CID 154638111
sodium;1-N-[2-(dimethylamino)ethyl]-4-N-[4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]-1-N-methylbenzene-1,2,4-triamine;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;oxido formate;prop-2-enoyl chloride
CID 165079702

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?
The IUPAC name of N-[3-[[4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (CID 71471355) is N-[3-[[4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1ccc(OC)c(Nc2nccc(Nc3ccccc3P(C)(C)=O)n2)c1.
What is the InChIKey of N-[3-[[4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?
The InChIKey is DVBGQPJSSHZFQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N5O3P/c1-5-21(28)24-15-10-11-18(30-2)17(14-15)26-22-23-13-12-20(27-22)25-16-8-6-7-9-19(16)31(3,4)29/h5-14H,1H2,2-4H3,(H,24,28)(H2,23,25,26,27).
What are the key properties of N-[3-[[4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?
N-[3-[[4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 437.44 g/mol, XLogP of 4.34, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 71471355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).