4-chloro-8-[[6-fluoro-2-methoxy-3-[4-(4-methoxyphenyl)butyl-sulfinatoamino]phenyl]carbamoyl]quinazoline

C27H25ClFN4O5S- — CID 86675694

IUPAC4-chloro-8-[[6-fluoro-2-methoxy-3-[4-(4-methoxyphenyl)butyl-sulfinatoamino]phenyl]carbamoyl]quinazoline
SMILESCOc1ccc(CCCCN(c2ccc(F)c(NC(=O)c3cccc4c(Cl)ncnc34)c2OC)S(=O)[O-])cc1
InChIInChI=1S/C27H26ClFN4O5S/c1-37-18-11-9-17(10-12-18)6-3-4-15-33(39(35)36)22-14-13-21(29)24(25(22)38-2)32-27(34)20-8-5-7-19-23(20)30-16-31-26(19)28/h5,7-14,16H,3-4,6,15H2,1-2H3,(H,32,34)(H,35,36)/p-1
InChIKeyWSJNZFSQDYTMGT-UHFFFAOYSA-M
MW572.04 g/mol
LogP5.32
Rot. Bonds11

About 4-chloro-8-[[6-fluoro-2-methoxy-3-[4-(4-methoxyphenyl)butyl-sulfinatoamino]phenyl]carbamoyl]quinazoline

4-chloro-8-[[6-fluoro-2-methoxy-3-[4-(4-methoxyphenyl)butyl-sulfinatoamino]phenyl]carbamoyl]quinazoline (PubChem CID 86675694) has the molecular formula C27H25ClFN4O5S- and a molecular weight of 572.04 g/mol. Its IUPAC name is 4-chloro-8-[[6-fluoro-2-methoxy-3-[4-(4-methoxyphenyl)butyl-sulfinatoamino]phenyl]carbamoyl]quinazoline.

Molecular Properties

Compound Name4-chloro-8-[[6-fluoro-2-methoxy-3-[4-(4-methoxyphenyl)butyl-sulfinatoamino]phenyl]carbamoyl]quinazoline
PubChem CID86675694
Molecular FormulaC27H25ClFN4O5S-
Molecular Weight572.04 g/mol
Exact Mass571.12
IUPAC Name4-chloro-8-[[6-fluoro-2-methoxy-3-[4-(4-methoxyphenyl)butyl-sulfinatoamino]phenyl]carbamoyl]quinazoline
SMILESCOc1ccc(CCCCN(c2ccc(F)c(NC(=O)c3cccc4c(Cl)ncnc34)c2OC)S(=O)[O-])cc1
InChIInChI=1S/C27H26ClFN4O5S/c1-37-18-11-9-17(10-12-18)6-3-4-15-33(39(35)36)22-14-13-21(29)24(25(22)38-2)32-27(34)20-8-5-7-19-23(20)30-16-31-26(19)28/h5,7-14,16H,3-4,6,15H2,1-2H3,(H,32,34)(H,35,36)/p-1
InChIKeyWSJNZFSQDYTMGT-UHFFFAOYSA-M
XLogP5.32
TPSA116.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.04
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-7-[[2,6-difluoro-3-[4-(4-methoxyphenyl)butyl-sulfinatoamino]phenyl]carbamoyl]thieno[3,2-d]pyrimidine
CID 86666979
4-chloro-N-[6-fluoro-2-methoxy-3-[1-(4-methoxyphenyl)butan-2-ylsulfonylamino]phenyl]quinazoline-8-carboxamide
CID 89372867
7-[[2-chloro-6-fluoro-3-[4-(4-methoxyphenyl)butyl-sulfinoamino]phenyl]carbamoyl]-4-methylthieno[3,2-d]pyrimidine
CID 67970044
2,4-dichloro-3-[(4-chloroquinazoline-8-carbonyl)amino]-5-methoxybenzoic acid
CID 88970027
N-[3-[(4-aminopyrido[3,2-d]pyrimidine-8-carbonyl)amino]-4-cyano-2-fluorophenyl]-N-[4-(4-methoxyphenyl)butyl]sulfamoyl fluoride
CID 89372904
N-(2-chloro-6-fluorophenyl)-6-(4-methoxyphenyl)hexanamide
CID 86788796
N-(2,6-difluorophenyl)-4-[2-(4-methoxyphenyl)ethylamino]pyridine-2-carboxamide
CID 109214633
N-(1-chloro-6-methylisoquinolin-5-yl)-4-[(2,4-dimethoxyphenyl)methylamino]quinazoline-8-carboxamide
CID 163272171
N-[4-cyano-3-[(2-cyano-3-fluoropyridine-4-carbonyl)amino]-2-fluorophenyl]-N-[4-(4-methoxyphenyl)butyl]sulfamoyl fluoride
CID 87246630
N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-5-(4-methoxyphenyl)pentanamide
CID 110305545
2-chloro-6-fluoro-N-[3-(4-methoxyphenyl)propyl]benzamide
CID 110288651
4-amino-N-[2,6-dichloro-3-(dimethylcarbamoyl)-5-methoxyphenyl]quinazoline-8-carboxamide
CID 25182203

Frequently Asked Questions

What is the IUPAC name of 4-chloro-8-[[6-fluoro-2-methoxy-3-[4-(4-methoxyphenyl)butyl-sulfinatoamino]phenyl]carbamoyl]quinazoline?
The IUPAC name of 4-chloro-8-[[6-fluoro-2-methoxy-3-[4-(4-methoxyphenyl)butyl-sulfinatoamino]phenyl]carbamoyl]quinazoline (CID 86675694) is 4-chloro-8-[[6-fluoro-2-methoxy-3-[4-(4-methoxyphenyl)butyl-sulfinatoamino]phenyl]carbamoyl]quinazoline.
What is the SMILES notation for 4-chloro-8-[[6-fluoro-2-methoxy-3-[4-(4-methoxyphenyl)butyl-sulfinatoamino]phenyl]carbamoyl]quinazoline?
The canonical SMILES for 4-chloro-8-[[6-fluoro-2-methoxy-3-[4-(4-methoxyphenyl)butyl-sulfinatoamino]phenyl]carbamoyl]quinazoline is COc1ccc(CCCCN(c2ccc(F)c(NC(=O)c3cccc4c(Cl)ncnc34)c2OC)S(=O)[O-])cc1.
What is the InChIKey of 4-chloro-8-[[6-fluoro-2-methoxy-3-[4-(4-methoxyphenyl)butyl-sulfinatoamino]phenyl]carbamoyl]quinazoline?
The InChIKey is WSJNZFSQDYTMGT-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H26ClFN4O5S/c1-37-18-11-9-17(10-12-18)6-3-4-15-33(39(35)36)22-14-13-21(29)24(25(22)38-2)32-27(34)20-8-5-7-19-23(20)30-16-31-26(19)28/h5,7-14,16H,3-4,6,15H2,1-2H3,(H,32,34)(H,35,36)/p-1.
What are the key properties of 4-chloro-8-[[6-fluoro-2-methoxy-3-[4-(4-methoxyphenyl)butyl-sulfinatoamino]phenyl]carbamoyl]quinazoline?
4-chloro-8-[[6-fluoro-2-methoxy-3-[4-(4-methoxyphenyl)butyl-sulfinatoamino]phenyl]carbamoyl]quinazoline has a molecular weight of 572.04 g/mol, XLogP of 5.32, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-8-[[6-fluoro-2-methoxy-3-[4-(4-methoxyphenyl)butyl-sulfinatoamino]phenyl]carbamoyl]quinazoline is sourced from PubChem (CID 86675694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).