N-[2-cyano-4-fluoro-3-[3-(1-methylcyclopropyl)-4-oxoquinazolin-6-yl]oxyphenyl]-2-azaspiro[3.3]heptane-2-sulfonamide

C25H24FN5O4S — CID 176812953

IUPACN-[2-cyano-4-fluoro-3-[3-(1-methylcyclopropyl)-4-oxoquinazolin-6-yl]oxyphenyl]-2-azaspiro[3.3]heptane-2-sulfonamide
SMILESCC1(n2cnc3ccc(Oc4c(F)ccc(NS(=O)(=O)N5CC6(CCC6)C5)c4C#N)cc3c2=O)CC1
InChIInChI=1S/C25H24FN5O4S/c1-24(9-10-24)31-15-28-20-5-3-16(11-17(20)23(31)32)35-22-18(12-27)21(6-4-19(22)26)29-36(33,34)30-13-25(14-30)7-2-8-25/h3-6,11,15,29H,2,7-10,13-14H2,1H3
InChIKeyMPACACCYIWMUHD-UHFFFAOYSA-N
MW509.56 g/mol
LogP3.85
Rot. Bonds6

About N-[2-cyano-4-fluoro-3-[3-(1-methylcyclopropyl)-4-oxoquinazolin-6-yl]oxyphenyl]-2-azaspiro[3.3]heptane-2-sulfonamide

N-[2-cyano-4-fluoro-3-[3-(1-methylcyclopropyl)-4-oxoquinazolin-6-yl]oxyphenyl]-2-azaspiro[3.3]heptane-2-sulfonamide (PubChem CID 176812953) has the molecular formula C25H24FN5O4S and a molecular weight of 509.56 g/mol. Its IUPAC name is N-[2-cyano-4-fluoro-3-[3-(1-methylcyclopropyl)-4-oxoquinazolin-6-yl]oxyphenyl]-2-azaspiro[3.3]heptane-2-sulfonamide.

Molecular Properties

Compound NameN-[2-cyano-4-fluoro-3-[3-(1-methylcyclopropyl)-4-oxoquinazolin-6-yl]oxyphenyl]-2-azaspiro[3.3]heptane-2-sulfonamide
PubChem CID176812953
Molecular FormulaC25H24FN5O4S
Molecular Weight509.56 g/mol
Exact Mass509.15
IUPAC NameN-[2-cyano-4-fluoro-3-[3-(1-methylcyclopropyl)-4-oxoquinazolin-6-yl]oxyphenyl]-2-azaspiro[3.3]heptane-2-sulfonamide
SMILESCC1(n2cnc3ccc(Oc4c(F)ccc(NS(=O)(=O)N5CC6(CCC6)C5)c4C#N)cc3c2=O)CC1
InChIInChI=1S/C25H24FN5O4S/c1-24(9-10-24)31-15-28-20-5-3-16(11-17(20)23(31)32)35-22-18(12-27)21(6-4-19(22)26)29-36(33,34)30-13-25(14-30)7-2-8-25/h3-6,11,15,29H,2,7-10,13-14H2,1H3
InChIKeyMPACACCYIWMUHD-UHFFFAOYSA-N
XLogP3.85
TPSA117.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.56
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-cyano-4-fluoro-3-[3-(1-fluorocyclopropyl)-4-oxoquinazolin-6-yl]oxyphenyl]-2-azaspiro[3.3]heptane-2-sulfonamide
CID 176812962
N-[2-cyano-4-fluoro-3-(3-methyl-4-oxoquinazolin-6-yl)oxyphenyl]-5-azaspiro[2.3]hexane-5-sulfonamide
CID 176812910
N-[2-cyano-4-fluoro-3-(3-fluoroimidazo[1,2-c]quinazolin-9-yl)oxyphenyl]-2-azaspiro[3.3]heptane-2-sulfonamide
CID 176812816
N-[2-cyano-4,5-difluoro-3-[3-(2-fluoroethyl)-4-oxoquinazolin-6-yl]oxyphenyl]-2-azaspiro[3.3]heptane-2-sulfonamide
CID 176812810
N-[2-cyano-4-fluoro-3-(3-methyl-4-oxoquinazolin-6-yl)oxyphenyl]-3-(difluoromethyl)azetidine-1-sulfonamide
CID 176812859
(3R)-N-[3-[3-(4-bromocyclohexyl)-4-oxoquinazolin-6-yl]oxy-2-cyano-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
CID 171470689
N-[2-cyano-4-fluoro-3-(4-oxo-3-piperidin-4-ylquinazolin-6-yl)oxyphenyl]-3-fluoropyrrolidine-1-sulfonamide
CID 171429493
N-[2-cyano-4-fluoro-3-(3-methoxy-4-oxoquinazolin-6-yl)oxyphenyl]-2-(fluoromethyl)azetidine-1-sulfonamide
CID 176812879
N-[2-cyano-3-(3-cyclopropyl-4-oxoquinazolin-6-yl)oxy-4-fluorophenyl]-2-(fluoromethyl)azetidine-1-sulfonamide
CID 176812948
(3R)-N-[2-cyano-4-fluoro-3-(3-methylbenzimidazol-5-yl)oxyphenyl]-3-fluoropyrrolidine-1-sulfonamide
CID 176812893
N-[2-cyano-4-fluoro-3-[4-oxo-3-(4-piperazin-1-ylphenyl)quinazolin-6-yl]oxyphenyl]-3-fluoropyrrolidine-1-sulfonamide;hydrochloride
CID 171429591
N-[2-cyano-4-fluoro-3-[3-[(3R)-1-oxa-8-azaspiro[4.5]decan-3-yl]-4-oxoquinazolin-6-yl]oxyphenyl]cyclopropanesulfonamide
CID 177011636

Frequently Asked Questions

What is the IUPAC name of N-[2-cyano-4-fluoro-3-[3-(1-methylcyclopropyl)-4-oxoquinazolin-6-yl]oxyphenyl]-2-azaspiro[3.3]heptane-2-sulfonamide?
The IUPAC name of N-[2-cyano-4-fluoro-3-[3-(1-methylcyclopropyl)-4-oxoquinazolin-6-yl]oxyphenyl]-2-azaspiro[3.3]heptane-2-sulfonamide (CID 176812953) is N-[2-cyano-4-fluoro-3-[3-(1-methylcyclopropyl)-4-oxoquinazolin-6-yl]oxyphenyl]-2-azaspiro[3.3]heptane-2-sulfonamide.
What is the SMILES notation for N-[2-cyano-4-fluoro-3-[3-(1-methylcyclopropyl)-4-oxoquinazolin-6-yl]oxyphenyl]-2-azaspiro[3.3]heptane-2-sulfonamide?
The canonical SMILES for N-[2-cyano-4-fluoro-3-[3-(1-methylcyclopropyl)-4-oxoquinazolin-6-yl]oxyphenyl]-2-azaspiro[3.3]heptane-2-sulfonamide is CC1(n2cnc3ccc(Oc4c(F)ccc(NS(=O)(=O)N5CC6(CCC6)C5)c4C#N)cc3c2=O)CC1.
What is the InChIKey of N-[2-cyano-4-fluoro-3-[3-(1-methylcyclopropyl)-4-oxoquinazolin-6-yl]oxyphenyl]-2-azaspiro[3.3]heptane-2-sulfonamide?
The InChIKey is MPACACCYIWMUHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5O4S/c1-24(9-10-24)31-15-28-20-5-3-16(11-17(20)23(31)32)35-22-18(12-27)21(6-4-19(22)26)29-36(33,34)30-13-25(14-30)7-2-8-25/h3-6,11,15,29H,2,7-10,13-14H2,1H3.
What are the key properties of N-[2-cyano-4-fluoro-3-[3-(1-methylcyclopropyl)-4-oxoquinazolin-6-yl]oxyphenyl]-2-azaspiro[3.3]heptane-2-sulfonamide?
N-[2-cyano-4-fluoro-3-[3-(1-methylcyclopropyl)-4-oxoquinazolin-6-yl]oxyphenyl]-2-azaspiro[3.3]heptane-2-sulfonamide has a molecular weight of 509.56 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-cyano-4-fluoro-3-[3-(1-methylcyclopropyl)-4-oxoquinazolin-6-yl]oxyphenyl]-2-azaspiro[3.3]heptane-2-sulfonamide is sourced from PubChem (CID 176812953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).