2-[[5-bromo-2-[4-[2-[2-[2-[2-[2-[7-[[(1S)-1-[4-[(1S)-2-cyclopropyl-1-(4-prop-2-enoylpiperazin-1-yl)ethyl]phenyl]ethyl]amino]-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]anilino]pyrimidin-4-yl]amino]-6-fluorobenzamide

C53H64BrFN12O10S — CID 175873949

IUPAC2-[[5-bromo-2-[4-[2-[2-[2-[2-[2-[7-[[(1S)-1-[4-[(1S)-2-cyclopropyl-1-(4-prop-2-enoylpiperazin-1-yl)ethyl]phenyl]ethyl]amino]-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]anilino]pyrimidin-4-yl]amino]-6-fluorobenzamide
SMILESC=CC(=O)N1CCN([C@@H](CC2CC2)c2ccc([C@H](C)Nc3ncc4c(n3)N(CCOCCOCCOCCOCCNS(=O)(=O)c3ccc(Nc5ncc(Br)c(Nc6cccc(F)c6C(N)=O)n5)cc3)C(=O)OC4)cc2)CC1
InChIInChI=1S/C53H64BrFN12O10S/c1-3-46(68)66-20-18-65(19-21-66)45(31-36-7-8-36)38-11-9-37(10-12-38)35(2)60-51-57-32-39-34-77-53(70)67(50(39)64-51)22-24-74-26-28-76-30-29-75-27-25-73-23-17-59-78(71,72)41-15-13-40(14-16-41)61-52-58-33-42(54)49(63-52)62-44-6-4-5-43(55)47(44)48(56)69/h3-6,9-16,32-33,35-36,45,59H,1,7-8,17-31,34H2,2H3,(H2,56,69)(H,57,60,64)(H2,58,61,62,63)/t35-,45-/m0/s1
InChIKeyVLQBDFHHUUOVSQ-UTAREIRGSA-N
MW1160.14 g/mol
LogP6.60
Rot. Bonds30

About 2-[[5-bromo-2-[4-[2-[2-[2-[2-[2-[7-[[(1S)-1-[4-[(1S)-2-cyclopropyl-1-(4-prop-2-enoylpiperazin-1-yl)ethyl]phenyl]ethyl]amino]-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]anilino]pyrimidin-4-yl]amino]-6-fluorobenzamide

2-[[5-bromo-2-[4-[2-[2-[2-[2-[2-[7-[[(1S)-1-[4-[(1S)-2-cyclopropyl-1-(4-prop-2-enoylpiperazin-1-yl)ethyl]phenyl]ethyl]amino]-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]anilino]pyrimidin-4-yl]amino]-6-fluorobenzamide (PubChem CID 175873949) has the molecular formula C53H64BrFN12O10S and a molecular weight of 1160.14 g/mol. Its IUPAC name is 2-[[5-bromo-2-[4-[2-[2-[2-[2-[2-[7-[[(1S)-1-[4-[(1S)-2-cyclopropyl-1-(4-prop-2-enoylpiperazin-1-yl)ethyl]phenyl]ethyl]amino]-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]anilino]pyrimidin-4-yl]amino]-6-fluorobenzamide.

Molecular Properties

Compound Name2-[[5-bromo-2-[4-[2-[2-[2-[2-[2-[7-[[(1S)-1-[4-[(1S)-2-cyclopropyl-1-(4-prop-2-enoylpiperazin-1-yl)ethyl]phenyl]ethyl]amino]-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]anilino]pyrimidin-4-yl]amino]-6-fluorobenzamide
PubChem CID175873949
Molecular FormulaC53H64BrFN12O10S
Molecular Weight1160.14 g/mol
Exact Mass1158.38
IUPAC Name2-[[5-bromo-2-[4-[2-[2-[2-[2-[2-[7-[[(1S)-1-[4-[(1S)-2-cyclopropyl-1-(4-prop-2-enoylpiperazin-1-yl)ethyl]phenyl]ethyl]amino]-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]anilino]pyrimidin-4-yl]amino]-6-fluorobenzamide
SMILESC=CC(=O)N1CCN([C@@H](CC2CC2)c2ccc([C@H](C)Nc3ncc4c(n3)N(CCOCCOCCOCCOCCNS(=O)(=O)c3ccc(Nc5ncc(Br)c(Nc6cccc(F)c6C(N)=O)n5)cc3)C(=O)OC4)cc2)CC1
InChIInChI=1S/C53H64BrFN12O10S/c1-3-46(68)66-20-18-65(19-21-66)45(31-36-7-8-36)38-11-9-37(10-12-38)35(2)60-51-57-32-39-34-77-53(70)67(50(39)64-51)22-24-74-26-28-76-30-29-75-27-25-73-23-17-59-78(71,72)41-15-13-40(14-16-41)61-52-58-33-42(54)49(63-52)62-44-6-4-5-43(55)47(44)48(56)69/h3-6,9-16,32-33,35-36,45,59H,1,7-8,17-31,34H2,2H3,(H2,56,69)(H,57,60,64)(H2,58,61,62,63)/t35-,45-/m0/s1
InChIKeyVLQBDFHHUUOVSQ-UTAREIRGSA-N
XLogP6.60
TPSA266.92 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds30
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001160.14
LogP ≤ 56.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 2-[[5-bromo-2-[4-[2-[2-[2-[2-[2-[7-[[(1S)-1-[4-[(1S)-2-cyclopropyl-1-(4-prop-2-enoylpiperazin-1-yl)ethyl]phenyl]ethyl]amino]-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]anilino]pyrimidin-4-yl]amino]-6-fluorobenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-bromo-2-[4-[2-[2-[2-[2-[2-[7-[[(1S)-1-[4-[(1S)-2-cyclopropyl-1-(4-prop-2-enoylpiperazin-1-yl)ethyl]phenyl]ethyl]amino]-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]anilino]pyrimidin-4-yl]amino]-6-fluorobenzamide?
The IUPAC name of 2-[[5-bromo-2-[4-[2-[2-[2-[2-[2-[7-[[(1S)-1-[4-[(1S)-2-cyclopropyl-1-(4-prop-2-enoylpiperazin-1-yl)ethyl]phenyl]ethyl]amino]-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]anilino]pyrimidin-4-yl]amino]-6-fluorobenzamide (CID 175873949) is 2-[[5-bromo-2-[4-[2-[2-[2-[2-[2-[7-[[(1S)-1-[4-[(1S)-2-cyclopropyl-1-(4-prop-2-enoylpiperazin-1-yl)ethyl]phenyl]ethyl]amino]-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]anilino]pyrimidin-4-yl]amino]-6-fluorobenzamide.
What is the SMILES notation for 2-[[5-bromo-2-[4-[2-[2-[2-[2-[2-[7-[[(1S)-1-[4-[(1S)-2-cyclopropyl-1-(4-prop-2-enoylpiperazin-1-yl)ethyl]phenyl]ethyl]amino]-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]anilino]pyrimidin-4-yl]amino]-6-fluorobenzamide?
The canonical SMILES for 2-[[5-bromo-2-[4-[2-[2-[2-[2-[2-[7-[[(1S)-1-[4-[(1S)-2-cyclopropyl-1-(4-prop-2-enoylpiperazin-1-yl)ethyl]phenyl]ethyl]amino]-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]anilino]pyrimidin-4-yl]amino]-6-fluorobenzamide is C=CC(=O)N1CCN([C@@H](CC2CC2)c2ccc([C@H](C)Nc3ncc4c(n3)N(CCOCCOCCOCCOCCNS(=O)(=O)c3ccc(Nc5ncc(Br)c(Nc6cccc(F)c6C(N)=O)n5)cc3)C(=O)OC4)cc2)CC1.
What is the InChIKey of 2-[[5-bromo-2-[4-[2-[2-[2-[2-[2-[7-[[(1S)-1-[4-[(1S)-2-cyclopropyl-1-(4-prop-2-enoylpiperazin-1-yl)ethyl]phenyl]ethyl]amino]-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]anilino]pyrimidin-4-yl]amino]-6-fluorobenzamide?
The InChIKey is VLQBDFHHUUOVSQ-UTAREIRGSA-N. The full InChI is InChI=1S/C53H64BrFN12O10S/c1-3-46(68)66-20-18-65(19-21-66)45(31-36-7-8-36)38-11-9-37(10-12-38)35(2)60-51-57-32-39-34-77-53(70)67(50(39)64-51)22-24-74-26-28-76-30-29-75-27-25-73-23-17-59-78(71,72)41-15-13-40(14-16-41)61-52-58-33-42(54)49(63-52)62-44-6-4-5-43(55)47(44)48(56)69/h3-6,9-16,32-33,35-36,45,59H,1,7-8,17-31,34H2,2H3,(H2,56,69)(H,57,60,64)(H2,58,61,62,63)/t35-,45-/m0/s1.
What are the key properties of 2-[[5-bromo-2-[4-[2-[2-[2-[2-[2-[7-[[(1S)-1-[4-[(1S)-2-cyclopropyl-1-(4-prop-2-enoylpiperazin-1-yl)ethyl]phenyl]ethyl]amino]-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]anilino]pyrimidin-4-yl]amino]-6-fluorobenzamide?
2-[[5-bromo-2-[4-[2-[2-[2-[2-[2-[7-[[(1S)-1-[4-[(1S)-2-cyclopropyl-1-(4-prop-2-enoylpiperazin-1-yl)ethyl]phenyl]ethyl]amino]-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]anilino]pyrimidin-4-yl]amino]-6-fluorobenzamide has a molecular weight of 1160.14 g/mol, XLogP of 6.60, 30 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-bromo-2-[4-[2-[2-[2-[2-[2-[7-[[(1S)-1-[4-[(1S)-2-cyclopropyl-1-(4-prop-2-enoylpiperazin-1-yl)ethyl]phenyl]ethyl]amino]-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]anilino]pyrimidin-4-yl]amino]-6-fluorobenzamide is sourced from PubChem (CID 175873949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).