N-cyclopropyl-2-[3-[4-(cyclopropylamino)quinazolin-6-yl]-2,6-difluorophenyl]ethanesulfonamide

C22H22F2N4O2S — CID 57435031

IUPACN-cyclopropyl-2-[3-[4-(cyclopropylamino)quinazolin-6-yl]-2,6-difluorophenyl]ethanesulfonamide
SMILESO=S(=O)(CCc1c(F)ccc(-c2ccc3ncnc(NC4CC4)c3c2)c1F)NC1CC1
InChIInChI=1S/C22H22F2N4O2S/c23-19-7-6-16(21(24)17(19)9-10-31(29,30)28-15-4-5-15)13-1-8-20-18(11-13)22(26-12-25-20)27-14-2-3-14/h1,6-8,11-12,14-15,28H,2-5,9-10H2,(H,25,26,27)
InChIKeyXIHXOTURITYBDW-UHFFFAOYSA-N
MW444.51 g/mol
LogP3.77
Rot. Bonds8

About N-cyclopropyl-2-[3-[4-(cyclopropylamino)quinazolin-6-yl]-2,6-difluorophenyl]ethanesulfonamide

N-cyclopropyl-2-[3-[4-(cyclopropylamino)quinazolin-6-yl]-2,6-difluorophenyl]ethanesulfonamide (PubChem CID 57435031) has the molecular formula C22H22F2N4O2S and a molecular weight of 444.51 g/mol. Its IUPAC name is N-cyclopropyl-2-[3-[4-(cyclopropylamino)quinazolin-6-yl]-2,6-difluorophenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-cyclopropyl-2-[3-[4-(cyclopropylamino)quinazolin-6-yl]-2,6-difluorophenyl]ethanesulfonamide
PubChem CID57435031
Molecular FormulaC22H22F2N4O2S
Molecular Weight444.51 g/mol
Exact Mass444.14
IUPAC NameN-cyclopropyl-2-[3-[4-(cyclopropylamino)quinazolin-6-yl]-2,6-difluorophenyl]ethanesulfonamide
SMILESO=S(=O)(CCc1c(F)ccc(-c2ccc3ncnc(NC4CC4)c3c2)c1F)NC1CC1
InChIInChI=1S/C22H22F2N4O2S/c23-19-7-6-16(21(24)17(19)9-10-31(29,30)28-15-4-5-15)13-1-8-20-18(11-13)22(26-12-25-20)27-14-2-3-14/h1,6-8,11-12,14-15,28H,2-5,9-10H2,(H,25,26,27)
InChIKeyXIHXOTURITYBDW-UHFFFAOYSA-N
XLogP3.77
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclopropyl-2-[3-[4-(cyclopropylamino)-7-methylquinazolin-6-yl]phenyl]ethanesulfonamide
CID 68944161
5-[4-(cyclopropylamino)quinazolin-6-yl]-2-fluorobenzaldehyde
CID 57435174
N-cyclopropyl-N-[[5-[4-(cyclopropylamino)quinazolin-6-yl]-2-fluorophenyl]methyl]-2,3,4,5,6-pentafluorobenzenesulfonamide
CID 57434822
N-cyclopropyl-6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]quinazolin-4-amine
CID 90095598
6-chloro-N-cyclopropylquinazolin-4-amine
CID 13231191
N-cyclopropyl-N-[[5-[4-(cyclopropylamino)quinazolin-6-yl]-2-fluorophenyl]methyl]-2,3,4,5,6-pentafluorobenzamide
CID 57434821
N-cyclopropyl-6-(2,5-dimethylphenyl)quinazolin-4-amine
CID 91256462
6-chloro-N-cyclobutylquinazolin-4-amine
CID 13231187
N-cyclopropyl-N-[[5-[4-(cyclopropylamino)quinazolin-6-yl]-2-fluorophenyl]methyl]cyclohexanecarboxamide
CID 68941191
6-chloro-N-cyclohexylquinazolin-4-amine
CID 13231193
N-[[2-chloro-5-[4-(cyclopropylamino)quinazolin-6-yl]phenyl]methyl]-N-cyclopropylmethanesulfonamide
CID 68946162
4-[[6-(6-fluoro-5-hydroxy-3-pyridinyl)quinazolin-4-yl]amino]cyclohexan-1-one
CID 121254796

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[3-[4-(cyclopropylamino)quinazolin-6-yl]-2,6-difluorophenyl]ethanesulfonamide?
The IUPAC name of N-cyclopropyl-2-[3-[4-(cyclopropylamino)quinazolin-6-yl]-2,6-difluorophenyl]ethanesulfonamide (CID 57435031) is N-cyclopropyl-2-[3-[4-(cyclopropylamino)quinazolin-6-yl]-2,6-difluorophenyl]ethanesulfonamide.
What is the SMILES notation for N-cyclopropyl-2-[3-[4-(cyclopropylamino)quinazolin-6-yl]-2,6-difluorophenyl]ethanesulfonamide?
The canonical SMILES for N-cyclopropyl-2-[3-[4-(cyclopropylamino)quinazolin-6-yl]-2,6-difluorophenyl]ethanesulfonamide is O=S(=O)(CCc1c(F)ccc(-c2ccc3ncnc(NC4CC4)c3c2)c1F)NC1CC1.
What is the InChIKey of N-cyclopropyl-2-[3-[4-(cyclopropylamino)quinazolin-6-yl]-2,6-difluorophenyl]ethanesulfonamide?
The InChIKey is XIHXOTURITYBDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N4O2S/c23-19-7-6-16(21(24)17(19)9-10-31(29,30)28-15-4-5-15)13-1-8-20-18(11-13)22(26-12-25-20)27-14-2-3-14/h1,6-8,11-12,14-15,28H,2-5,9-10H2,(H,25,26,27).
What are the key properties of N-cyclopropyl-2-[3-[4-(cyclopropylamino)quinazolin-6-yl]-2,6-difluorophenyl]ethanesulfonamide?
N-cyclopropyl-2-[3-[4-(cyclopropylamino)quinazolin-6-yl]-2,6-difluorophenyl]ethanesulfonamide has a molecular weight of 444.51 g/mol, XLogP of 3.77, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-[3-[4-(cyclopropylamino)quinazolin-6-yl]-2,6-difluorophenyl]ethanesulfonamide is sourced from PubChem (CID 57435031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).