[2-[6-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxyhexanoylamino]phenyl] carbamate

C34H32F2N6O7S — CID 175518840

IUPAC[2-[6-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxyhexanoylamino]phenyl] carbamate
SMILESCOc1ncc(-c2cc(OCCCCCC(=O)Nc3ccccc3OC(N)=O)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C34H32F2N6O7S/c1-20-24-14-21(22-15-27(33(47-2)38-18-22)42-50(45,46)30-12-11-23(35)17-25(30)36)16-29(32(24)40-19-39-20)48-13-7-3-4-10-31(43)41-26-8-5-6-9-28(26)49-34(37)44/h5-6,8-9,11-12,14-19,42H,3-4,7,10,13H2,1-2H3,(H2,37,44)(H,41,43)
InChIKeyQEUSFMHSVHUYIA-UHFFFAOYSA-N
MW706.73 g/mol
LogP6.12
Rot. Bonds14

About [2-[6-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxyhexanoylamino]phenyl] carbamate

[2-[6-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxyhexanoylamino]phenyl] carbamate (PubChem CID 175518840) has the molecular formula C34H32F2N6O7S and a molecular weight of 706.73 g/mol. Its IUPAC name is [2-[6-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxyhexanoylamino]phenyl] carbamate.

Molecular Properties

Compound Name[2-[6-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxyhexanoylamino]phenyl] carbamate
PubChem CID175518840
Molecular FormulaC34H32F2N6O7S
Molecular Weight706.73 g/mol
Exact Mass706.20
IUPAC Name[2-[6-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxyhexanoylamino]phenyl] carbamate
SMILESCOc1ncc(-c2cc(OCCCCCC(=O)Nc3ccccc3OC(N)=O)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C34H32F2N6O7S/c1-20-24-14-21(22-15-27(33(47-2)38-18-22)42-50(45,46)30-12-11-23(35)17-25(30)36)16-29(32(24)40-19-39-20)48-13-7-3-4-10-31(43)41-26-8-5-6-9-28(26)49-34(37)44/h5-6,8-9,11-12,14-19,42H,3-4,7,10,13H2,1-2H3,(H2,37,44)(H,41,43)
InChIKeyQEUSFMHSVHUYIA-UHFFFAOYSA-N
XLogP6.12
TPSA184.72 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.73
LogP ≤ 56.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[6-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxyhexanoylamino]phenyl] carbamate?
The IUPAC name of [2-[6-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxyhexanoylamino]phenyl] carbamate (CID 175518840) is [2-[6-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxyhexanoylamino]phenyl] carbamate.
What is the SMILES notation for [2-[6-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxyhexanoylamino]phenyl] carbamate?
The canonical SMILES for [2-[6-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxyhexanoylamino]phenyl] carbamate is COc1ncc(-c2cc(OCCCCCC(=O)Nc3ccccc3OC(N)=O)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F.
What is the InChIKey of [2-[6-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxyhexanoylamino]phenyl] carbamate?
The InChIKey is QEUSFMHSVHUYIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32F2N6O7S/c1-20-24-14-21(22-15-27(33(47-2)38-18-22)42-50(45,46)30-12-11-23(35)17-25(30)36)16-29(32(24)40-19-39-20)48-13-7-3-4-10-31(43)41-26-8-5-6-9-28(26)49-34(37)44/h5-6,8-9,11-12,14-19,42H,3-4,7,10,13H2,1-2H3,(H2,37,44)(H,41,43).
What are the key properties of [2-[6-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxyhexanoylamino]phenyl] carbamate?
[2-[6-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxyhexanoylamino]phenyl] carbamate has a molecular weight of 706.73 g/mol, XLogP of 6.12, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[6-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxyhexanoylamino]phenyl] carbamate is sourced from PubChem (CID 175518840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).