[2-[5-tert-butyl-2-methoxy-3-[[3-[2-[3-methoxy-4-[2-(1-oxo-1,4-thiazinan-4-yl)ethylcarbamoyl]anilino]quinazolin-6-yl]-4-methylbenzoyl]amino]anilino]-2-oxoethyl] dihydrogen phosphate

C43H50N7O10PS — CID 130237238

IUPAC[2-[5-tert-butyl-2-methoxy-3-[[3-[2-[3-methoxy-4-[2-(1-oxo-1,4-thiazinan-4-yl)ethylcarbamoyl]anilino]quinazolin-6-yl]-4-methylbenzoyl]amino]anilino]-2-oxoethyl] dihydrogen phosphate
SMILESCOc1cc(Nc2ncc3cc(-c4cc(C(=O)Nc5cc(C(C)(C)C)cc(NC(=O)COP(=O)(O)O)c5OC)ccc4C)ccc3n2)ccc1C(=O)NCCN1CCS(=O)CC1
InChIInChI=1S/C43H50N7O10PS/c1-26-7-8-28(40(52)48-36-22-30(43(2,3)4)21-35(39(36)59-6)47-38(51)25-60-61(54,55)56)20-33(26)27-9-12-34-29(19-27)24-45-42(49-34)46-31-10-11-32(37(23-31)58-5)41(53)44-13-14-50-15-17-62(57)18-16-50/h7-12,19-24H,13-18,25H2,1-6H3,(H,44,53)(H,47,51)(H,48,52)(H,45,46,49)(H2,54,55,56)
InChIKeyLJUVDRFTTBTFRR-UHFFFAOYSA-N
MW887.95 g/mol
LogP5.76
Rot. Bonds15

About [2-[5-tert-butyl-2-methoxy-3-[[3-[2-[3-methoxy-4-[2-(1-oxo-1,4-thiazinan-4-yl)ethylcarbamoyl]anilino]quinazolin-6-yl]-4-methylbenzoyl]amino]anilino]-2-oxoethyl] dihydrogen phosphate

[2-[5-tert-butyl-2-methoxy-3-[[3-[2-[3-methoxy-4-[2-(1-oxo-1,4-thiazinan-4-yl)ethylcarbamoyl]anilino]quinazolin-6-yl]-4-methylbenzoyl]amino]anilino]-2-oxoethyl] dihydrogen phosphate (PubChem CID 130237238) has the molecular formula C43H50N7O10PS and a molecular weight of 887.95 g/mol. Its IUPAC name is [2-[5-tert-butyl-2-methoxy-3-[[3-[2-[3-methoxy-4-[2-(1-oxo-1,4-thiazinan-4-yl)ethylcarbamoyl]anilino]quinazolin-6-yl]-4-methylbenzoyl]amino]anilino]-2-oxoethyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-[5-tert-butyl-2-methoxy-3-[[3-[2-[3-methoxy-4-[2-(1-oxo-1,4-thiazinan-4-yl)ethylcarbamoyl]anilino]quinazolin-6-yl]-4-methylbenzoyl]amino]anilino]-2-oxoethyl] dihydrogen phosphate
PubChem CID130237238
Molecular FormulaC43H50N7O10PS
Molecular Weight887.95 g/mol
Exact Mass887.31
IUPAC Name[2-[5-tert-butyl-2-methoxy-3-[[3-[2-[3-methoxy-4-[2-(1-oxo-1,4-thiazinan-4-yl)ethylcarbamoyl]anilino]quinazolin-6-yl]-4-methylbenzoyl]amino]anilino]-2-oxoethyl] dihydrogen phosphate
SMILESCOc1cc(Nc2ncc3cc(-c4cc(C(=O)Nc5cc(C(C)(C)C)cc(NC(=O)COP(=O)(O)O)c5OC)ccc4C)ccc3n2)ccc1C(=O)NCCN1CCS(=O)CC1
InChIInChI=1S/C43H50N7O10PS/c1-26-7-8-28(40(52)48-36-22-30(43(2,3)4)21-35(39(36)59-6)47-38(51)25-60-61(54,55)56)20-33(26)27-9-12-34-29(19-27)24-45-42(49-34)46-31-10-11-32(37(23-31)58-5)41(53)44-13-14-50-15-17-62(57)18-16-50/h7-12,19-24H,13-18,25H2,1-6H3,(H,44,53)(H,47,51)(H,48,52)(H,45,46,49)(H2,54,55,56)
InChIKeyLJUVDRFTTBTFRR-UHFFFAOYSA-N
XLogP5.76
TPSA230.64 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms62
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500887.95
LogP ≤ 55.76
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [2-[5-tert-butyl-2-methoxy-3-[[3-[2-[3-methoxy-4-[2-(1-oxo-1,4-thiazinan-4-yl)ethylcarbamoyl]anilino]quinazolin-6-yl]-4-methylbenzoyl]amino]anilino]-2-oxoethyl] dihydrogen phosphate with MolForge

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Related Compounds

N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[2-[3-methoxy-4-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]quinazolin-6-yl]-4-methylbenzamide
CID 121255678
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[2-[[3-(2-morpholin-4-ylethylcarbamoyl)-5-(trifluoromethyl)phenyl]methyl]quinazolin-6-yl]benzamide
CID 158291573
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-(trifluoromethoxy)anilino]quinazolin-6-yl]-4-methylbenzamide;molecular hydrogen
CID 145054501
4-methyl-3-[2-(2-piperidin-1-ylethylamino)quinazolin-6-yl]-N-[2-(pyrrolidine-1-carbonyl)-5-(trifluoromethyl)phenyl]benzamide
CID 58829098
N-(2,3-dihydro-1H-inden-4-yl)-4-methyl-3-[2-[4-(3-piperidin-1-ylpropoxy)anilino]quinazolin-6-yl]benzamide
CID 58829472
2-[5-tert-butyl-3-[carbamoyl-[4-[[2-[3-methoxy-4-[2-(1-oxo-1,4-thiazinan-4-yl)ethylcarbamoyl]anilino]-4-pyridinyl]oxy]naphthalen-1-yl]amino]-2-methoxy-N-methylsulfonylanilino]ethyl dihydrogen phosphate
CID 121255515
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[2-[[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]methyl]quinazolin-6-yl]-4-methylbenzamide
CID 160598194
4-methyl-3-[2-(methylamino)quinazolin-6-yl]-N-[5-methyl-2-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]benzamide
CID 58829986
4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-2-methoxy-N-[3-(4-methylpiperazin-1-yl)propyl]benzamide
CID 121255343
3-[2-(4-fluoroanilino)quinazolin-6-yl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 176903602
3-(2-aminoquinazolin-6-yl)-N-[2,4-dimethoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 11525892
3-[2-[3-(diethylamino)propylamino]quinazolin-6-yl]-N-[4-fluoro-3-[(2-methoxyacetyl)amino]phenyl]-4-methylbenzamide
CID 58829135

Frequently Asked Questions

What is the IUPAC name of [2-[5-tert-butyl-2-methoxy-3-[[3-[2-[3-methoxy-4-[2-(1-oxo-1,4-thiazinan-4-yl)ethylcarbamoyl]anilino]quinazolin-6-yl]-4-methylbenzoyl]amino]anilino]-2-oxoethyl] dihydrogen phosphate?
The IUPAC name of [2-[5-tert-butyl-2-methoxy-3-[[3-[2-[3-methoxy-4-[2-(1-oxo-1,4-thiazinan-4-yl)ethylcarbamoyl]anilino]quinazolin-6-yl]-4-methylbenzoyl]amino]anilino]-2-oxoethyl] dihydrogen phosphate (CID 130237238) is [2-[5-tert-butyl-2-methoxy-3-[[3-[2-[3-methoxy-4-[2-(1-oxo-1,4-thiazinan-4-yl)ethylcarbamoyl]anilino]quinazolin-6-yl]-4-methylbenzoyl]amino]anilino]-2-oxoethyl] dihydrogen phosphate.
What is the SMILES notation for [2-[5-tert-butyl-2-methoxy-3-[[3-[2-[3-methoxy-4-[2-(1-oxo-1,4-thiazinan-4-yl)ethylcarbamoyl]anilino]quinazolin-6-yl]-4-methylbenzoyl]amino]anilino]-2-oxoethyl] dihydrogen phosphate?
The canonical SMILES for [2-[5-tert-butyl-2-methoxy-3-[[3-[2-[3-methoxy-4-[2-(1-oxo-1,4-thiazinan-4-yl)ethylcarbamoyl]anilino]quinazolin-6-yl]-4-methylbenzoyl]amino]anilino]-2-oxoethyl] dihydrogen phosphate is COc1cc(Nc2ncc3cc(-c4cc(C(=O)Nc5cc(C(C)(C)C)cc(NC(=O)COP(=O)(O)O)c5OC)ccc4C)ccc3n2)ccc1C(=O)NCCN1CCS(=O)CC1.
What is the InChIKey of [2-[5-tert-butyl-2-methoxy-3-[[3-[2-[3-methoxy-4-[2-(1-oxo-1,4-thiazinan-4-yl)ethylcarbamoyl]anilino]quinazolin-6-yl]-4-methylbenzoyl]amino]anilino]-2-oxoethyl] dihydrogen phosphate?
The InChIKey is LJUVDRFTTBTFRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H50N7O10PS/c1-26-7-8-28(40(52)48-36-22-30(43(2,3)4)21-35(39(36)59-6)47-38(51)25-60-61(54,55)56)20-33(26)27-9-12-34-29(19-27)24-45-42(49-34)46-31-10-11-32(37(23-31)58-5)41(53)44-13-14-50-15-17-62(57)18-16-50/h7-12,19-24H,13-18,25H2,1-6H3,(H,44,53)(H,47,51)(H,48,52)(H,45,46,49)(H2,54,55,56).
What are the key properties of [2-[5-tert-butyl-2-methoxy-3-[[3-[2-[3-methoxy-4-[2-(1-oxo-1,4-thiazinan-4-yl)ethylcarbamoyl]anilino]quinazolin-6-yl]-4-methylbenzoyl]amino]anilino]-2-oxoethyl] dihydrogen phosphate?
[2-[5-tert-butyl-2-methoxy-3-[[3-[2-[3-methoxy-4-[2-(1-oxo-1,4-thiazinan-4-yl)ethylcarbamoyl]anilino]quinazolin-6-yl]-4-methylbenzoyl]amino]anilino]-2-oxoethyl] dihydrogen phosphate has a molecular weight of 887.95 g/mol, XLogP of 5.76, 15 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-tert-butyl-2-methoxy-3-[[3-[2-[3-methoxy-4-[2-(1-oxo-1,4-thiazinan-4-yl)ethylcarbamoyl]anilino]quinazolin-6-yl]-4-methylbenzoyl]amino]anilino]-2-oxoethyl] dihydrogen phosphate is sourced from PubChem (CID 130237238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).