7-[[2-chloro-6-fluoro-3-[4-(4-methoxyphenyl)butyl-sulfinoamino]phenyl]carbamoyl]-4-methylthieno[3,2-d]pyrimidine

C25H24ClFN4O4S2 — CID 67970044

IUPAC7-[[2-chloro-6-fluoro-3-[4-(4-methoxyphenyl)butyl-sulfinoamino]phenyl]carbamoyl]-4-methylthieno[3,2-d]pyrimidine
SMILESCOc1ccc(CCCCN(c2ccc(F)c(NC(=O)c3csc4c(C)ncnc34)c2Cl)S(=O)O)cc1
InChIInChI=1S/C25H24ClFN4O4S2/c1-15-24-22(29-14-28-15)18(13-36-24)25(32)30-23-19(27)10-11-20(21(23)26)31(37(33)34)12-4-3-5-16-6-8-17(35-2)9-7-16/h6-11,13-14H,3-5,12H2,1-2H3,(H,30,32)(H,33,34)
InChIKeyHJQGXUPWCVXZLA-UHFFFAOYSA-N
MW563.08 g/mol
LogP6.02
Rot. Bonds10

About 7-[[2-chloro-6-fluoro-3-[4-(4-methoxyphenyl)butyl-sulfinoamino]phenyl]carbamoyl]-4-methylthieno[3,2-d]pyrimidine

7-[[2-chloro-6-fluoro-3-[4-(4-methoxyphenyl)butyl-sulfinoamino]phenyl]carbamoyl]-4-methylthieno[3,2-d]pyrimidine (PubChem CID 67970044) has the molecular formula C25H24ClFN4O4S2 and a molecular weight of 563.08 g/mol. Its IUPAC name is 7-[[2-chloro-6-fluoro-3-[4-(4-methoxyphenyl)butyl-sulfinoamino]phenyl]carbamoyl]-4-methylthieno[3,2-d]pyrimidine.

Molecular Properties

Compound Name7-[[2-chloro-6-fluoro-3-[4-(4-methoxyphenyl)butyl-sulfinoamino]phenyl]carbamoyl]-4-methylthieno[3,2-d]pyrimidine
PubChem CID67970044
Molecular FormulaC25H24ClFN4O4S2
Molecular Weight563.08 g/mol
Exact Mass562.09
IUPAC Name7-[[2-chloro-6-fluoro-3-[4-(4-methoxyphenyl)butyl-sulfinoamino]phenyl]carbamoyl]-4-methylthieno[3,2-d]pyrimidine
SMILESCOc1ccc(CCCCN(c2ccc(F)c(NC(=O)c3csc4c(C)ncnc34)c2Cl)S(=O)O)cc1
InChIInChI=1S/C25H24ClFN4O4S2/c1-15-24-22(29-14-28-15)18(13-36-24)25(32)30-23-19(27)10-11-20(21(23)26)31(37(33)34)12-4-3-5-16-6-8-17(35-2)9-7-16/h6-11,13-14H,3-5,12H2,1-2H3,(H,30,32)(H,33,34)
InChIKeyHJQGXUPWCVXZLA-UHFFFAOYSA-N
XLogP6.02
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.08
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-8-[[6-fluoro-2-methoxy-3-[4-(4-methoxyphenyl)butyl-sulfinatoamino]phenyl]carbamoyl]quinazoline
CID 86675694
4-amino-8-[[6-cyano-2-fluoro-3-[[3-fluoro-4-(4-methoxyphenyl)butyl]-sulfinoamino]phenyl]carbamoyl]pyrido[3,2-d]pyrimidine
CID 71207955
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-fluoro-3-[(4-methoxyphenyl)methyl-propylsulfonylamino]phenyl]-2-cyano-3-fluoropyridine-4-carboxamide
CID 71207916
N-[4-cyano-3-[(2-cyano-3-fluoropyridine-4-carbonyl)amino]-2-fluorophenyl]-N-[4-(4-methoxyphenyl)butyl]sulfamoyl fluoride
CID 87246630
N-(2,6-dichloro-3-methoxy-5-methylphenyl)-4-[[5-[3-(diethylamino)propoxymethyl]-2-pyridinyl]amino]thieno[3,2-d]pyrimidine-7-carboxamide
CID 89252880
N-(2,6-dichloro-3,5-dimethoxyphenyl)-4-[[5-[3-(diethylamino)propoxymethyl]-2-pyridinyl]amino]thieno[3,2-d]pyrimidine-7-carboxamide
CID 87358285
N-(2,6-dichloro-3-methoxy-5-methylphenyl)-4-[4-(dimethylamino)anilino]thieno[3,2-d]pyrimidine-7-carboxamide
CID 89252842
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
ethyl N-[[7-[(2,6-dichloro-3-methoxy-5-methylphenyl)carbamoyl]thieno[3,2-d]pyrimidin-4-yl]carbamothioyl]carbamate
CID 89252826

Frequently Asked Questions

What is the IUPAC name of 7-[[2-chloro-6-fluoro-3-[4-(4-methoxyphenyl)butyl-sulfinoamino]phenyl]carbamoyl]-4-methylthieno[3,2-d]pyrimidine?
The IUPAC name of 7-[[2-chloro-6-fluoro-3-[4-(4-methoxyphenyl)butyl-sulfinoamino]phenyl]carbamoyl]-4-methylthieno[3,2-d]pyrimidine (CID 67970044) is 7-[[2-chloro-6-fluoro-3-[4-(4-methoxyphenyl)butyl-sulfinoamino]phenyl]carbamoyl]-4-methylthieno[3,2-d]pyrimidine.
What is the SMILES notation for 7-[[2-chloro-6-fluoro-3-[4-(4-methoxyphenyl)butyl-sulfinoamino]phenyl]carbamoyl]-4-methylthieno[3,2-d]pyrimidine?
The canonical SMILES for 7-[[2-chloro-6-fluoro-3-[4-(4-methoxyphenyl)butyl-sulfinoamino]phenyl]carbamoyl]-4-methylthieno[3,2-d]pyrimidine is COc1ccc(CCCCN(c2ccc(F)c(NC(=O)c3csc4c(C)ncnc34)c2Cl)S(=O)O)cc1.
What is the InChIKey of 7-[[2-chloro-6-fluoro-3-[4-(4-methoxyphenyl)butyl-sulfinoamino]phenyl]carbamoyl]-4-methylthieno[3,2-d]pyrimidine?
The InChIKey is HJQGXUPWCVXZLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClFN4O4S2/c1-15-24-22(29-14-28-15)18(13-36-24)25(32)30-23-19(27)10-11-20(21(23)26)31(37(33)34)12-4-3-5-16-6-8-17(35-2)9-7-16/h6-11,13-14H,3-5,12H2,1-2H3,(H,30,32)(H,33,34).
What are the key properties of 7-[[2-chloro-6-fluoro-3-[4-(4-methoxyphenyl)butyl-sulfinoamino]phenyl]carbamoyl]-4-methylthieno[3,2-d]pyrimidine?
7-[[2-chloro-6-fluoro-3-[4-(4-methoxyphenyl)butyl-sulfinoamino]phenyl]carbamoyl]-4-methylthieno[3,2-d]pyrimidine has a molecular weight of 563.08 g/mol, XLogP of 6.02, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[2-chloro-6-fluoro-3-[4-(4-methoxyphenyl)butyl-sulfinoamino]phenyl]carbamoyl]-4-methylthieno[3,2-d]pyrimidine is sourced from PubChem (CID 67970044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).