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

C53H70ClN14NaO7P2 — CID 165079702

IUPACsodium;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
SMILESC=CC(=O)Cl.C=CC(=O)Nc1cc(Nc2nccc(Nc3ccccc3P(C)(C)=O)n2)ccc1N(C)CCN(C)C.CN(C)CCN(C)c1ccc(Nc2nccc(Nc3ccccc3P(C)(C)=O)n2)cc1N.O=CO[O-].[Na+]
InChIInChI=1S/C26H34N7O2P.C23H32N7OP.C3H3ClO.CH2O3.Na/c1-7-25(34)30-21-18-19(12-13-22(21)33(4)17-16-32(2)3)28-26-27-15-14-24(31-26)29-20-10-8-9-11-23(20)36(5,6)35;1-29(2)14-15-30(3)20-11-10-17(16-18(20)24)26-23-25-13-12-22(28-23)27-19-8-6-7-9-21(19)32(4,5)31;1-2-3(4)5;2-1-4-3;/h7-15,18H,1,16-17H2,2-6H3,(H,30,34)(H2,27,28,29,31);6-13,16H,14-15,24H2,1-5H3,(H2,25,26,27,28);2H,1H2;1,3H;/q;;;;+1/p-1
InChIKeyUXKZLHKDVFMBBR-UHFFFAOYSA-M
MW1135.62 g/mol
LogP4.50
Rot. Bonds22

About 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

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 (PubChem CID 165079702) has the molecular formula C53H70ClN14NaO7P2 and a molecular weight of 1135.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namesodium;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
PubChem CID165079702
Molecular FormulaC53H70ClN14NaO7P2
Molecular Weight1135.62 g/mol
Exact Mass1134.46
IUPAC Namesodium;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
SMILESC=CC(=O)Cl.C=CC(=O)Nc1cc(Nc2nccc(Nc3ccccc3P(C)(C)=O)n2)ccc1N(C)CCN(C)C.CN(C)CCN(C)c1ccc(Nc2nccc(Nc3ccccc3P(C)(C)=O)n2)cc1N.O=CO[O-].[Na+]
InChIInChI=1S/C26H34N7O2P.C23H32N7OP.C3H3ClO.CH2O3.Na/c1-7-25(34)30-21-18-19(12-13-22(21)33(4)17-16-32(2)3)28-26-27-15-14-24(31-26)29-20-10-8-9-11-23(20)36(5,6)35;1-29(2)14-15-30(3)20-11-10-17(16-18(20)24)26-23-25-13-12-22(28-23)27-19-8-6-7-9-21(19)32(4,5)31;1-2-3(4)5;2-1-4-3;/h7-15,18H,1,16-17H2,2-6H3,(H,30,34)(H2,27,28,29,31);6-13,16H,14-15,24H2,1-5H3,(H2,25,26,27,28);2H,1H2;1,3H;/q;;;;+1/p-1
InChIKeyUXKZLHKDVFMBBR-UHFFFAOYSA-M
XLogP4.50
TPSA268.33 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds22
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001135.62
LogP ≤ 54.50
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

2-N-[4-[2-(dimethylamino)ethyl-methylamino]-3-nitrophenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 164820915
N-[5-[[4-(3-bromoanilino)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;4-N-[4-(3-bromoanilino)pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine;prop-2-enoyl chloride
CID 158550300
N-[3-[[4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
CID 71471355
2-[[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]benzamide
CID 130412802
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
N-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]benzamide
CID 155563732
N-[5-[[4-(3-chloro-4-fluoroanilino)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-formylphenyl]prop-2-enamide
CID 137421169
N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-[3-(dimethylamino)propyl-methylamino]-4-methoxyphenyl]prop-2-enamide
CID 89156464
N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[7-(3-fluorophenyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 122474616
N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[8-[(3E)-penta-1,3-dien-3-yl]quinazolin-2-yl]amino]phenyl]prop-2-enamide;ethane
CID 145141661
N-[5-[(4-aminopyrimidin-2-yl)amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
CID 130196997
N-[5-[[4-(2-dimethylphosphorylanilino)-5-fluoropyrimidin-2-yl]amino]-2-fluorophenyl]prop-2-enamide
CID 154638111

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)Cl.C=CC(=O)Nc1cc(Nc2nccc(Nc3ccccc3P(C)(C)=O)n2)ccc1N(C)CCN(C)C.CN(C)CCN(C)c1ccc(Nc2nccc(Nc3ccccc3P(C)(C)=O)n2)cc1N.O=CO[O-].[Na+].
What is the InChIKey of 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?
The InChIKey is UXKZLHKDVFMBBR-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H34N7O2P.C23H32N7OP.C3H3ClO.CH2O3.Na/c1-7-25(34)30-21-18-19(12-13-22(21)33(4)17-16-32(2)3)28-26-27-15-14-24(31-26)29-20-10-8-9-11-23(20)36(5,6)35;1-29(2)14-15-30(3)20-11-10-17(16-18(20)24)26-23-25-13-12-22(28-23)27-19-8-6-7-9-21(19)32(4,5)31;1-2-3(4)5;2-1-4-3;/h7-15,18H,1,16-17H2,2-6H3,(H,30,34)(H2,27,28,29,31);6-13,16H,14-15,24H2,1-5H3,(H2,25,26,27,28);2H,1H2;1,3H;/q;;;;+1/p-1.
What are the key properties of 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?
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 has a molecular weight of 1135.62 g/mol, XLogP of 4.50, 22 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 165079702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).