[2-[[5-chloro-2-[2-methyl-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]phenyl]-hydroxy-dimethylphosphanium

C22H24ClN5O2P+ — CID 71470478

IUPAC[2-[[5-chloro-2-[2-methyl-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]phenyl]-hydroxy-dimethylphosphanium
SMILESC=CC(=O)Nc1ccc(C)c(Nc2ncc(Cl)c(Nc3ccccc3[P+](C)(C)O)n2)c1
InChIInChI=1S/C22H23ClN5O2P/c1-5-20(29)25-15-11-10-14(2)18(12-15)27-22-24-13-16(23)21(28-22)26-17-8-6-7-9-19(17)31(3,4)30/h5-13,30H,1H2,2-4H3,(H2-,24,25,26,27,28,29)/p+1
InChIKeyAYAOPGUFBPVYDN-UHFFFAOYSA-O
MW456.89 g/mol
LogP4.86
Rot. Bonds7

About [2-[[5-chloro-2-[2-methyl-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]phenyl]-hydroxy-dimethylphosphanium

[2-[[5-chloro-2-[2-methyl-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]phenyl]-hydroxy-dimethylphosphanium (PubChem CID 71470478) has the molecular formula C22H24ClN5O2P+ and a molecular weight of 456.89 g/mol. Its IUPAC name is [2-[[5-chloro-2-[2-methyl-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]phenyl]-hydroxy-dimethylphosphanium.

Molecular Properties

Compound Name[2-[[5-chloro-2-[2-methyl-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]phenyl]-hydroxy-dimethylphosphanium
PubChem CID71470478
Molecular FormulaC22H24ClN5O2P+
Molecular Weight456.89 g/mol
Exact Mass456.14
IUPAC Name[2-[[5-chloro-2-[2-methyl-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]phenyl]-hydroxy-dimethylphosphanium
SMILESC=CC(=O)Nc1ccc(C)c(Nc2ncc(Cl)c(Nc3ccccc3[P+](C)(C)O)n2)c1
InChIInChI=1S/C22H23ClN5O2P/c1-5-20(29)25-15-11-10-14(2)18(12-15)27-22-24-13-16(23)21(28-22)26-17-8-6-7-9-19(17)31(3,4)30/h5-13,30H,1H2,2-4H3,(H2-,24,25,26,27,28,29)/p+1
InChIKeyAYAOPGUFBPVYDN-UHFFFAOYSA-O
XLogP4.86
TPSA99.17 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.89
LogP ≤ 54.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

2-[[5-chloro-2-(2-methyl-5-nitroanilino)pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[2-methyl-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 159797419
(E)-N-[3-[[5-chloro-4-(naphthalen-2-ylamino)pyrimidin-2-yl]amino]-4-methylphenyl]-4-(dimethylamino)but-2-enamide
CID 121371244
2-chloro-N-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methylphenyl]acetamide
CID 118128995
[2-[[5-chloro-2-[4-[1-(diethylamino)-3-methoxypropan-2-yl]oxy-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]phenyl]-hydroxy-dimethylphosphanium
CID 71470643
N-[3-[[5-chloro-4-[2-[2-[2-(dimethylamino)ethylamino]-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
CID 87055353
N-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-(oxetan-3-yloxy)phenyl]prop-2-enamide
CID 90066263
2-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-N-phenyl-4-(prop-2-enoylamino)benzamide
CID 163280829
N-[2-[[5-chloro-2-[5-(hydroxymethyl)-2-methylanilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-enamide
CID 118967160
N-[4-[[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]phenyl]prop-2-enamide
CID 170699264
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-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoethyl]anilino]pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenyl]prop-2-enamide
CID 151677735
3-[[5-chloro-4-[2-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]-4-ethylbenzamide
CID 90330992

Frequently Asked Questions

What is the IUPAC name of [2-[[5-chloro-2-[2-methyl-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]phenyl]-hydroxy-dimethylphosphanium?
The IUPAC name of [2-[[5-chloro-2-[2-methyl-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]phenyl]-hydroxy-dimethylphosphanium (CID 71470478) is [2-[[5-chloro-2-[2-methyl-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]phenyl]-hydroxy-dimethylphosphanium.
What is the SMILES notation for [2-[[5-chloro-2-[2-methyl-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]phenyl]-hydroxy-dimethylphosphanium?
The canonical SMILES for [2-[[5-chloro-2-[2-methyl-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]phenyl]-hydroxy-dimethylphosphanium is C=CC(=O)Nc1ccc(C)c(Nc2ncc(Cl)c(Nc3ccccc3[P+](C)(C)O)n2)c1.
What is the InChIKey of [2-[[5-chloro-2-[2-methyl-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]phenyl]-hydroxy-dimethylphosphanium?
The InChIKey is AYAOPGUFBPVYDN-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H23ClN5O2P/c1-5-20(29)25-15-11-10-14(2)18(12-15)27-22-24-13-16(23)21(28-22)26-17-8-6-7-9-19(17)31(3,4)30/h5-13,30H,1H2,2-4H3,(H2-,24,25,26,27,28,29)/p+1.
What are the key properties of [2-[[5-chloro-2-[2-methyl-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]phenyl]-hydroxy-dimethylphosphanium?
[2-[[5-chloro-2-[2-methyl-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]phenyl]-hydroxy-dimethylphosphanium has a molecular weight of 456.89 g/mol, XLogP of 4.86, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[5-chloro-2-[2-methyl-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]phenyl]-hydroxy-dimethylphosphanium is sourced from PubChem (CID 71470478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).