N-[3-[(4-aminopyrido[3,2-d]pyrimidine-8-carbonyl)amino]-4-cyano-2-fluorophenyl]-N-[4-(4-methoxyphenyl)butyl]sulfamoyl fluoride

C26H23F2N7O4S — CID 89372904

IUPACN-[3-[(4-aminopyrido[3,2-d]pyrimidine-8-carbonyl)amino]-4-cyano-2-fluorophenyl]-N-[4-(4-methoxyphenyl)butyl]sulfamoyl fluoride
SMILESCOc1ccc(CCCCN(c2ccc(C#N)c(NC(=O)c3ccnc4c(N)ncnc34)c2F)S(=O)(=O)F)cc1
InChIInChI=1S/C26H23F2N7O4S/c1-39-18-8-5-16(6-9-18)4-2-3-13-35(40(28,37)38)20-10-7-17(14-29)22(21(20)27)34-26(36)19-11-12-31-24-23(19)32-15-33-25(24)30/h5-12,15H,2-4,13H2,1H3,(H,34,36)(H2,30,32,33)
InChIKeyAVGVCXYDUKRFHT-UHFFFAOYSA-N
MW567.58 g/mol
LogP3.92
Rot. Bonds10

About N-[3-[(4-aminopyrido[3,2-d]pyrimidine-8-carbonyl)amino]-4-cyano-2-fluorophenyl]-N-[4-(4-methoxyphenyl)butyl]sulfamoyl fluoride

N-[3-[(4-aminopyrido[3,2-d]pyrimidine-8-carbonyl)amino]-4-cyano-2-fluorophenyl]-N-[4-(4-methoxyphenyl)butyl]sulfamoyl fluoride (PubChem CID 89372904) has the molecular formula C26H23F2N7O4S and a molecular weight of 567.58 g/mol. Its IUPAC name is N-[3-[(4-aminopyrido[3,2-d]pyrimidine-8-carbonyl)amino]-4-cyano-2-fluorophenyl]-N-[4-(4-methoxyphenyl)butyl]sulfamoyl fluoride.

Molecular Properties

Compound NameN-[3-[(4-aminopyrido[3,2-d]pyrimidine-8-carbonyl)amino]-4-cyano-2-fluorophenyl]-N-[4-(4-methoxyphenyl)butyl]sulfamoyl fluoride
PubChem CID89372904
Molecular FormulaC26H23F2N7O4S
Molecular Weight567.58 g/mol
Exact Mass567.15
IUPAC NameN-[3-[(4-aminopyrido[3,2-d]pyrimidine-8-carbonyl)amino]-4-cyano-2-fluorophenyl]-N-[4-(4-methoxyphenyl)butyl]sulfamoyl fluoride
SMILESCOc1ccc(CCCCN(c2ccc(C#N)c(NC(=O)c3ccnc4c(N)ncnc34)c2F)S(=O)(=O)F)cc1
InChIInChI=1S/C26H23F2N7O4S/c1-39-18-8-5-16(6-9-18)4-2-3-13-35(40(28,37)38)20-10-7-17(14-29)22(21(20)27)34-26(36)19-11-12-31-24-23(19)32-15-33-25(24)30/h5-12,15H,2-4,13H2,1H3,(H,34,36)(H2,30,32,33)
InChIKeyAVGVCXYDUKRFHT-UHFFFAOYSA-N
XLogP3.92
TPSA164.19 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.58
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[4-cyano-3-[(2-cyano-3-fluoropyridine-4-carbonyl)amino]-2-fluorophenyl]-N-[4-(4-methoxyphenyl)butyl]sulfamoyl fluoride
CID 87246630
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-[2-chloro-6-fluoro-3-[(4-methoxyphenyl)methyl-propylsulfonylamino]phenyl]-2-cyano-3-fluoropyridine-4-carboxamide
CID 71207916
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-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-6-methoxyquinazoline-8-carboxamide
CID 167052634
4-amino-N-[3-[benzyl(propylsulfonyl)amino]-2,6-difluorophenyl]-5-methylpyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 67969791
3-amino-2-[2-(4-methoxyphenyl)ethylamino]pyridine-4-carbonitrile
CID 82816871
N-(3-bromo-5-methoxyphenyl)-3-fluoro-2-hydrazinylpyridine-4-carboxamide
CID 105388544
2-amino-N-(4-ethylphenyl)-3-fluoropyridine-4-carboxamide
CID 105384537
2-amino-N-(4-cyano-2-methoxyphenyl)-3-fluoropyridine-4-carboxamide
CID 105387348
N-(5-cyano-2-pyridinyl)-3-(4-methoxyphenyl)propanamide
CID 62353143

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-aminopyrido[3,2-d]pyrimidine-8-carbonyl)amino]-4-cyano-2-fluorophenyl]-N-[4-(4-methoxyphenyl)butyl]sulfamoyl fluoride?
The IUPAC name of N-[3-[(4-aminopyrido[3,2-d]pyrimidine-8-carbonyl)amino]-4-cyano-2-fluorophenyl]-N-[4-(4-methoxyphenyl)butyl]sulfamoyl fluoride (CID 89372904) is N-[3-[(4-aminopyrido[3,2-d]pyrimidine-8-carbonyl)amino]-4-cyano-2-fluorophenyl]-N-[4-(4-methoxyphenyl)butyl]sulfamoyl fluoride.
What is the SMILES notation for N-[3-[(4-aminopyrido[3,2-d]pyrimidine-8-carbonyl)amino]-4-cyano-2-fluorophenyl]-N-[4-(4-methoxyphenyl)butyl]sulfamoyl fluoride?
The canonical SMILES for N-[3-[(4-aminopyrido[3,2-d]pyrimidine-8-carbonyl)amino]-4-cyano-2-fluorophenyl]-N-[4-(4-methoxyphenyl)butyl]sulfamoyl fluoride is COc1ccc(CCCCN(c2ccc(C#N)c(NC(=O)c3ccnc4c(N)ncnc34)c2F)S(=O)(=O)F)cc1.
What is the InChIKey of N-[3-[(4-aminopyrido[3,2-d]pyrimidine-8-carbonyl)amino]-4-cyano-2-fluorophenyl]-N-[4-(4-methoxyphenyl)butyl]sulfamoyl fluoride?
The InChIKey is AVGVCXYDUKRFHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2N7O4S/c1-39-18-8-5-16(6-9-18)4-2-3-13-35(40(28,37)38)20-10-7-17(14-29)22(21(20)27)34-26(36)19-11-12-31-24-23(19)32-15-33-25(24)30/h5-12,15H,2-4,13H2,1H3,(H,34,36)(H2,30,32,33).
What are the key properties of N-[3-[(4-aminopyrido[3,2-d]pyrimidine-8-carbonyl)amino]-4-cyano-2-fluorophenyl]-N-[4-(4-methoxyphenyl)butyl]sulfamoyl fluoride?
N-[3-[(4-aminopyrido[3,2-d]pyrimidine-8-carbonyl)amino]-4-cyano-2-fluorophenyl]-N-[4-(4-methoxyphenyl)butyl]sulfamoyl fluoride has a molecular weight of 567.58 g/mol, XLogP of 3.92, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-aminopyrido[3,2-d]pyrimidine-8-carbonyl)amino]-4-cyano-2-fluorophenyl]-N-[4-(4-methoxyphenyl)butyl]sulfamoyl fluoride is sourced from PubChem (CID 89372904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).