8-[8-(2-carbamoyloxyanilino)-8-oxooctoxy]-6-[5-(2,4-difluoro-N-sulfinoanilino)-6-methoxy-3-pyridinyl]-4-methylquinazoline

C36H36F2N6O7S — CID 175518832

IUPAC8-[8-(2-carbamoyloxyanilino)-8-oxooctoxy]-6-[5-(2,4-difluoro-N-sulfinoanilino)-6-methoxy-3-pyridinyl]-4-methylquinazoline
SMILESCOc1ncc(-c2cc(OCCCCCCCC(=O)Nc3ccccc3OC(N)=O)c3ncnc(C)c3c2)cc1N(c1ccc(F)cc1F)S(=O)O
InChIInChI=1S/C36H36F2N6O7S/c1-22-26-16-23(24-17-30(35(49-2)40-20-24)44(52(47)48)29-14-13-25(37)19-27(29)38)18-32(34(26)42-21-41-22)50-15-9-5-3-4-6-12-33(45)43-28-10-7-8-11-31(28)51-36(39)46/h7-8,10-11,13-14,16-21H,3-6,9,12,15H2,1-2H3,(H2,39,46)(H,43,45)(H,47,48)
InChIKeyDDJIMLLYGGBGFB-UHFFFAOYSA-N
MW734.78 g/mol
LogP7.38
Rot. Bonds16

About 8-[8-(2-carbamoyloxyanilino)-8-oxooctoxy]-6-[5-(2,4-difluoro-N-sulfinoanilino)-6-methoxy-3-pyridinyl]-4-methylquinazoline

8-[8-(2-carbamoyloxyanilino)-8-oxooctoxy]-6-[5-(2,4-difluoro-N-sulfinoanilino)-6-methoxy-3-pyridinyl]-4-methylquinazoline (PubChem CID 175518832) has the molecular formula C36H36F2N6O7S and a molecular weight of 734.78 g/mol. Its IUPAC name is 8-[8-(2-carbamoyloxyanilino)-8-oxooctoxy]-6-[5-(2,4-difluoro-N-sulfinoanilino)-6-methoxy-3-pyridinyl]-4-methylquinazoline.

Molecular Properties

Compound Name8-[8-(2-carbamoyloxyanilino)-8-oxooctoxy]-6-[5-(2,4-difluoro-N-sulfinoanilino)-6-methoxy-3-pyridinyl]-4-methylquinazoline
PubChem CID175518832
Molecular FormulaC36H36F2N6O7S
Molecular Weight734.78 g/mol
Exact Mass734.23
IUPAC Name8-[8-(2-carbamoyloxyanilino)-8-oxooctoxy]-6-[5-(2,4-difluoro-N-sulfinoanilino)-6-methoxy-3-pyridinyl]-4-methylquinazoline
SMILESCOc1ncc(-c2cc(OCCCCCCCC(=O)Nc3ccccc3OC(N)=O)c3ncnc(C)c3c2)cc1N(c1ccc(F)cc1F)S(=O)O
InChIInChI=1S/C36H36F2N6O7S/c1-22-26-16-23(24-17-30(35(49-2)40-20-24)44(52(47)48)29-14-13-25(37)19-27(29)38)18-32(34(26)42-21-41-22)50-15-9-5-3-4-6-12-33(45)43-28-10-7-8-11-31(28)51-36(39)46/h7-8,10-11,13-14,16-21H,3-6,9,12,15H2,1-2H3,(H2,39,46)(H,43,45)(H,47,48)
InChIKeyDDJIMLLYGGBGFB-UHFFFAOYSA-N
XLogP7.38
TPSA179.09 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.78
LogP ≤ 57.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[8-(2-carbamoyloxyanilino)-8-oxooctoxy]-6-[5-(2,4-difluoro-N-sulfinoanilino)-6-methoxy-3-pyridinyl]-4-methylquinazoline?
The IUPAC name of 8-[8-(2-carbamoyloxyanilino)-8-oxooctoxy]-6-[5-(2,4-difluoro-N-sulfinoanilino)-6-methoxy-3-pyridinyl]-4-methylquinazoline (CID 175518832) is 8-[8-(2-carbamoyloxyanilino)-8-oxooctoxy]-6-[5-(2,4-difluoro-N-sulfinoanilino)-6-methoxy-3-pyridinyl]-4-methylquinazoline.
What is the SMILES notation for 8-[8-(2-carbamoyloxyanilino)-8-oxooctoxy]-6-[5-(2,4-difluoro-N-sulfinoanilino)-6-methoxy-3-pyridinyl]-4-methylquinazoline?
The canonical SMILES for 8-[8-(2-carbamoyloxyanilino)-8-oxooctoxy]-6-[5-(2,4-difluoro-N-sulfinoanilino)-6-methoxy-3-pyridinyl]-4-methylquinazoline is COc1ncc(-c2cc(OCCCCCCCC(=O)Nc3ccccc3OC(N)=O)c3ncnc(C)c3c2)cc1N(c1ccc(F)cc1F)S(=O)O.
What is the InChIKey of 8-[8-(2-carbamoyloxyanilino)-8-oxooctoxy]-6-[5-(2,4-difluoro-N-sulfinoanilino)-6-methoxy-3-pyridinyl]-4-methylquinazoline?
The InChIKey is DDJIMLLYGGBGFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36F2N6O7S/c1-22-26-16-23(24-17-30(35(49-2)40-20-24)44(52(47)48)29-14-13-25(37)19-27(29)38)18-32(34(26)42-21-41-22)50-15-9-5-3-4-6-12-33(45)43-28-10-7-8-11-31(28)51-36(39)46/h7-8,10-11,13-14,16-21H,3-6,9,12,15H2,1-2H3,(H2,39,46)(H,43,45)(H,47,48).
What are the key properties of 8-[8-(2-carbamoyloxyanilino)-8-oxooctoxy]-6-[5-(2,4-difluoro-N-sulfinoanilino)-6-methoxy-3-pyridinyl]-4-methylquinazoline?
8-[8-(2-carbamoyloxyanilino)-8-oxooctoxy]-6-[5-(2,4-difluoro-N-sulfinoanilino)-6-methoxy-3-pyridinyl]-4-methylquinazoline has a molecular weight of 734.78 g/mol, XLogP of 7.38, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[8-(2-carbamoyloxyanilino)-8-oxooctoxy]-6-[5-(2,4-difluoro-N-sulfinoanilino)-6-methoxy-3-pyridinyl]-4-methylquinazoline is sourced from PubChem (CID 175518832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).