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

C28H24F6N4O2S — CID 57434929

IUPACN-[[5-[4-(tert-butylamino)quinazolin-6-yl]-2-fluorophenyl]methyl]-N-cyclopropyl-2,3,4,5,6-pentafluorobenzenesulfonamide
SMILESCC(C)(C)Nc1ncnc2ccc(-c3ccc(F)c(CN(C4CC4)S(=O)(=O)c4c(F)c(F)c(F)c(F)c4F)c3)cc12
InChIInChI=1S/C28H24F6N4O2S/c1-28(2,3)37-27-18-11-15(5-9-20(18)35-13-36-27)14-4-8-19(29)16(10-14)12-38(17-6-7-17)41(39,40)26-24(33)22(31)21(30)23(32)25(26)34/h4-5,8-11,13,17H,6-7,12H2,1-3H3,(H,35,36,37)
InChIKeyKTLXEWQEATZTDD-UHFFFAOYSA-N
MW594.58 g/mol
LogP6.70
Rot. Bonds7

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

N-[[5-[4-(tert-butylamino)quinazolin-6-yl]-2-fluorophenyl]methyl]-N-cyclopropyl-2,3,4,5,6-pentafluorobenzenesulfonamide (PubChem CID 57434929) has the molecular formula C28H24F6N4O2S and a molecular weight of 594.58 g/mol. Its IUPAC name is N-[[5-[4-(tert-butylamino)quinazolin-6-yl]-2-fluorophenyl]methyl]-N-cyclopropyl-2,3,4,5,6-pentafluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[[5-[4-(tert-butylamino)quinazolin-6-yl]-2-fluorophenyl]methyl]-N-cyclopropyl-2,3,4,5,6-pentafluorobenzenesulfonamide
PubChem CID57434929
Molecular FormulaC28H24F6N4O2S
Molecular Weight594.58 g/mol
Exact Mass594.15
IUPAC NameN-[[5-[4-(tert-butylamino)quinazolin-6-yl]-2-fluorophenyl]methyl]-N-cyclopropyl-2,3,4,5,6-pentafluorobenzenesulfonamide
SMILESCC(C)(C)Nc1ncnc2ccc(-c3ccc(F)c(CN(C4CC4)S(=O)(=O)c4c(F)c(F)c(F)c(F)c4F)c3)cc12
InChIInChI=1S/C28H24F6N4O2S/c1-28(2,3)37-27-18-11-15(5-9-20(18)35-13-36-27)14-4-8-19(29)16(10-14)12-38(17-6-7-17)41(39,40)26-24(33)22(31)21(30)23(32)25(26)34/h4-5,8-11,13,17H,6-7,12H2,1-3H3,(H,35,36,37)
InChIKeyKTLXEWQEATZTDD-UHFFFAOYSA-N
XLogP6.70
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.58
LogP ≤ 56.70
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-[[5-[4-(tert-butylamino)quinazolin-6-yl]-2-fluorophenyl]methyl]-N-cyclopropyl-2,3,4,5,6-pentafluorobenzenesulfonamide?
The IUPAC name of N-[[5-[4-(tert-butylamino)quinazolin-6-yl]-2-fluorophenyl]methyl]-N-cyclopropyl-2,3,4,5,6-pentafluorobenzenesulfonamide (CID 57434929) is N-[[5-[4-(tert-butylamino)quinazolin-6-yl]-2-fluorophenyl]methyl]-N-cyclopropyl-2,3,4,5,6-pentafluorobenzenesulfonamide.
What is the SMILES notation for N-[[5-[4-(tert-butylamino)quinazolin-6-yl]-2-fluorophenyl]methyl]-N-cyclopropyl-2,3,4,5,6-pentafluorobenzenesulfonamide?
The canonical SMILES for N-[[5-[4-(tert-butylamino)quinazolin-6-yl]-2-fluorophenyl]methyl]-N-cyclopropyl-2,3,4,5,6-pentafluorobenzenesulfonamide is CC(C)(C)Nc1ncnc2ccc(-c3ccc(F)c(CN(C4CC4)S(=O)(=O)c4c(F)c(F)c(F)c(F)c4F)c3)cc12.
What is the InChIKey of N-[[5-[4-(tert-butylamino)quinazolin-6-yl]-2-fluorophenyl]methyl]-N-cyclopropyl-2,3,4,5,6-pentafluorobenzenesulfonamide?
The InChIKey is KTLXEWQEATZTDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F6N4O2S/c1-28(2,3)37-27-18-11-15(5-9-20(18)35-13-36-27)14-4-8-19(29)16(10-14)12-38(17-6-7-17)41(39,40)26-24(33)22(31)21(30)23(32)25(26)34/h4-5,8-11,13,17H,6-7,12H2,1-3H3,(H,35,36,37).
What are the key properties of N-[[5-[4-(tert-butylamino)quinazolin-6-yl]-2-fluorophenyl]methyl]-N-cyclopropyl-2,3,4,5,6-pentafluorobenzenesulfonamide?
N-[[5-[4-(tert-butylamino)quinazolin-6-yl]-2-fluorophenyl]methyl]-N-cyclopropyl-2,3,4,5,6-pentafluorobenzenesulfonamide has a molecular weight of 594.58 g/mol, XLogP of 6.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[4-(tert-butylamino)quinazolin-6-yl]-2-fluorophenyl]methyl]-N-cyclopropyl-2,3,4,5,6-pentafluorobenzenesulfonamide is sourced from PubChem (CID 57434929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).