N-cyclopropyl-N-[[5-[4-(cyclopropylamino)quinazolin-6-yl]-2-fluorophenyl]methyl]-2,3,4,5,6-pentafluorobenzenesulfonamide

C27H20F6N4O2S — CID 57434822

IUPACN-cyclopropyl-N-[[5-[4-(cyclopropylamino)quinazolin-6-yl]-2-fluorophenyl]methyl]-2,3,4,5,6-pentafluorobenzenesulfonamide
SMILESO=S(=O)(c1c(F)c(F)c(F)c(F)c1F)N(Cc1cc(-c2ccc3ncnc(NC4CC4)c3c2)ccc1F)C1CC1
InChIInChI=1S/C27H20F6N4O2S/c28-19-7-1-13(14-2-8-20-18(10-14)27(35-12-34-20)36-16-3-4-16)9-15(19)11-37(17-5-6-17)40(38,39)26-24(32)22(30)21(29)23(31)25(26)33/h1-2,7-10,12,16-17H,3-6,11H2,(H,34,35,36)
InChIKeyWYMBMKDVCLVBRJ-UHFFFAOYSA-N
MW578.54 g/mol
LogP6.06
Rot. Bonds8

About N-cyclopropyl-N-[[5-[4-(cyclopropylamino)quinazolin-6-yl]-2-fluorophenyl]methyl]-2,3,4,5,6-pentafluorobenzenesulfonamide

N-cyclopropyl-N-[[5-[4-(cyclopropylamino)quinazolin-6-yl]-2-fluorophenyl]methyl]-2,3,4,5,6-pentafluorobenzenesulfonamide (PubChem CID 57434822) has the molecular formula C27H20F6N4O2S and a molecular weight of 578.54 g/mol. Its IUPAC name is N-cyclopropyl-N-[[5-[4-(cyclopropylamino)quinazolin-6-yl]-2-fluorophenyl]methyl]-2,3,4,5,6-pentafluorobenzenesulfonamide.

Molecular Properties

Compound NameN-cyclopropyl-N-[[5-[4-(cyclopropylamino)quinazolin-6-yl]-2-fluorophenyl]methyl]-2,3,4,5,6-pentafluorobenzenesulfonamide
PubChem CID57434822
Molecular FormulaC27H20F6N4O2S
Molecular Weight578.54 g/mol
Exact Mass578.12
IUPAC NameN-cyclopropyl-N-[[5-[4-(cyclopropylamino)quinazolin-6-yl]-2-fluorophenyl]methyl]-2,3,4,5,6-pentafluorobenzenesulfonamide
SMILESO=S(=O)(c1c(F)c(F)c(F)c(F)c1F)N(Cc1cc(-c2ccc3ncnc(NC4CC4)c3c2)ccc1F)C1CC1
InChIInChI=1S/C27H20F6N4O2S/c28-19-7-1-13(14-2-8-20-18(10-14)27(35-12-34-20)36-16-3-4-16)9-15(19)11-37(17-5-6-17)40(38,39)26-24(32)22(30)21(29)23(31)25(26)33/h1-2,7-10,12,16-17H,3-6,11H2,(H,34,35,36)
InChIKeyWYMBMKDVCLVBRJ-UHFFFAOYSA-N
XLogP6.06
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.54
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-[[5-[4-(cyclopropylamino)quinazolin-6-yl]-2-fluorophenyl]methyl]-2,3,4,5,6-pentafluorobenzenesulfonamide?
The IUPAC name of N-cyclopropyl-N-[[5-[4-(cyclopropylamino)quinazolin-6-yl]-2-fluorophenyl]methyl]-2,3,4,5,6-pentafluorobenzenesulfonamide (CID 57434822) is N-cyclopropyl-N-[[5-[4-(cyclopropylamino)quinazolin-6-yl]-2-fluorophenyl]methyl]-2,3,4,5,6-pentafluorobenzenesulfonamide.
What is the SMILES notation for N-cyclopropyl-N-[[5-[4-(cyclopropylamino)quinazolin-6-yl]-2-fluorophenyl]methyl]-2,3,4,5,6-pentafluorobenzenesulfonamide?
The canonical SMILES for N-cyclopropyl-N-[[5-[4-(cyclopropylamino)quinazolin-6-yl]-2-fluorophenyl]methyl]-2,3,4,5,6-pentafluorobenzenesulfonamide is O=S(=O)(c1c(F)c(F)c(F)c(F)c1F)N(Cc1cc(-c2ccc3ncnc(NC4CC4)c3c2)ccc1F)C1CC1.
What is the InChIKey of N-cyclopropyl-N-[[5-[4-(cyclopropylamino)quinazolin-6-yl]-2-fluorophenyl]methyl]-2,3,4,5,6-pentafluorobenzenesulfonamide?
The InChIKey is WYMBMKDVCLVBRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F6N4O2S/c28-19-7-1-13(14-2-8-20-18(10-14)27(35-12-34-20)36-16-3-4-16)9-15(19)11-37(17-5-6-17)40(38,39)26-24(32)22(30)21(29)23(31)25(26)33/h1-2,7-10,12,16-17H,3-6,11H2,(H,34,35,36).
What are the key properties of N-cyclopropyl-N-[[5-[4-(cyclopropylamino)quinazolin-6-yl]-2-fluorophenyl]methyl]-2,3,4,5,6-pentafluorobenzenesulfonamide?
N-cyclopropyl-N-[[5-[4-(cyclopropylamino)quinazolin-6-yl]-2-fluorophenyl]methyl]-2,3,4,5,6-pentafluorobenzenesulfonamide has a molecular weight of 578.54 g/mol, XLogP of 6.06, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-[[5-[4-(cyclopropylamino)quinazolin-6-yl]-2-fluorophenyl]methyl]-2,3,4,5,6-pentafluorobenzenesulfonamide is sourced from PubChem (CID 57434822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).