N-[5-[8-(2,2-dimethyloxan-4-yl)oxy-4-methyl-2-(methylamino)quinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide

C29H31F2N5O5S — CID 135197595

IUPACN-[5-[8-(2,2-dimethyloxan-4-yl)oxy-4-methyl-2-(methylamino)quinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
SMILESCNc1nc(C)c2cc(-c3cnc(OC)c(NS(=O)(=O)c4ccc(F)cc4F)c3)cc(OC3CCOC(C)(C)C3)c2n1
InChIInChI=1S/C29H31F2N5O5S/c1-16-21-10-17(12-24(26(21)35-28(32-4)34-16)41-20-8-9-40-29(2,3)14-20)18-11-23(27(39-5)33-15-18)36-42(37,38)25-7-6-19(30)13-22(25)31/h6-7,10-13,15,20,36H,8-9,14H2,1-5H3,(H,32,34,35)
InChIKeyRGSJELCNZVZCLI-UHFFFAOYSA-N
MW599.66 g/mol
LogP5.47
Rot. Bonds8

About N-[5-[8-(2,2-dimethyloxan-4-yl)oxy-4-methyl-2-(methylamino)quinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide

N-[5-[8-(2,2-dimethyloxan-4-yl)oxy-4-methyl-2-(methylamino)quinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide (PubChem CID 135197595) has the molecular formula C29H31F2N5O5S and a molecular weight of 599.66 g/mol. Its IUPAC name is N-[5-[8-(2,2-dimethyloxan-4-yl)oxy-4-methyl-2-(methylamino)quinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[5-[8-(2,2-dimethyloxan-4-yl)oxy-4-methyl-2-(methylamino)quinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
PubChem CID135197595
Molecular FormulaC29H31F2N5O5S
Molecular Weight599.66 g/mol
Exact Mass599.20
IUPAC NameN-[5-[8-(2,2-dimethyloxan-4-yl)oxy-4-methyl-2-(methylamino)quinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
SMILESCNc1nc(C)c2cc(-c3cnc(OC)c(NS(=O)(=O)c4ccc(F)cc4F)c3)cc(OC3CCOC(C)(C)C3)c2n1
InChIInChI=1S/C29H31F2N5O5S/c1-16-21-10-17(12-24(26(21)35-28(32-4)34-16)41-20-8-9-40-29(2,3)14-20)18-11-23(27(39-5)33-15-18)36-42(37,38)25-7-6-19(30)13-22(25)31/h6-7,10-13,15,20,36H,8-9,14H2,1-5H3,(H,32,34,35)
InChIKeyRGSJELCNZVZCLI-UHFFFAOYSA-N
XLogP5.47
TPSA124.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.66
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[5-[8-(2,2-dimethyloxan-4-yl)oxy-4-methyl-2-(methylamino)quinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The IUPAC name of N-[5-[8-(2,2-dimethyloxan-4-yl)oxy-4-methyl-2-(methylamino)quinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide (CID 135197595) is N-[5-[8-(2,2-dimethyloxan-4-yl)oxy-4-methyl-2-(methylamino)quinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide.
What is the SMILES notation for N-[5-[8-(2,2-dimethyloxan-4-yl)oxy-4-methyl-2-(methylamino)quinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The canonical SMILES for N-[5-[8-(2,2-dimethyloxan-4-yl)oxy-4-methyl-2-(methylamino)quinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide is CNc1nc(C)c2cc(-c3cnc(OC)c(NS(=O)(=O)c4ccc(F)cc4F)c3)cc(OC3CCOC(C)(C)C3)c2n1.
What is the InChIKey of N-[5-[8-(2,2-dimethyloxan-4-yl)oxy-4-methyl-2-(methylamino)quinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The InChIKey is RGSJELCNZVZCLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F2N5O5S/c1-16-21-10-17(12-24(26(21)35-28(32-4)34-16)41-20-8-9-40-29(2,3)14-20)18-11-23(27(39-5)33-15-18)36-42(37,38)25-7-6-19(30)13-22(25)31/h6-7,10-13,15,20,36H,8-9,14H2,1-5H3,(H,32,34,35).
What are the key properties of N-[5-[8-(2,2-dimethyloxan-4-yl)oxy-4-methyl-2-(methylamino)quinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
N-[5-[8-(2,2-dimethyloxan-4-yl)oxy-4-methyl-2-(methylamino)quinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide has a molecular weight of 599.66 g/mol, XLogP of 5.47, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[8-(2,2-dimethyloxan-4-yl)oxy-4-methyl-2-(methylamino)quinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide is sourced from PubChem (CID 135197595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).