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

C28H29F2N5O4S — CID 135197599

IUPACN-[5-[8-cyclohexyloxy-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(OC3CCCCC3)c2n1
InChIInChI=1S/C28H29F2N5O4S/c1-16-21-11-17(13-24(26(21)34-28(31-2)33-16)39-20-7-5-4-6-8-20)18-12-23(27(38-3)32-15-18)35-40(36,37)25-10-9-19(29)14-22(25)30/h9-15,20,35H,4-8H2,1-3H3,(H,31,33,34)
InChIKeyJUJKZVYPOONFKZ-UHFFFAOYSA-N
MW569.63 g/mol
LogP5.84
Rot. Bonds8

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

N-[5-[8-cyclohexyloxy-4-methyl-2-(methylamino)quinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide (PubChem CID 135197599) has the molecular formula C28H29F2N5O4S and a molecular weight of 569.63 g/mol. Its IUPAC name is N-[5-[8-cyclohexyloxy-4-methyl-2-(methylamino)quinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[5-[8-cyclohexyloxy-4-methyl-2-(methylamino)quinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
PubChem CID135197599
Molecular FormulaC28H29F2N5O4S
Molecular Weight569.63 g/mol
Exact Mass569.19
IUPAC NameN-[5-[8-cyclohexyloxy-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(OC3CCCCC3)c2n1
InChIInChI=1S/C28H29F2N5O4S/c1-16-21-11-17(13-24(26(21)34-28(31-2)33-16)39-20-7-5-4-6-8-20)18-12-23(27(38-3)32-15-18)35-40(36,37)25-10-9-19(29)14-22(25)30/h9-15,20,35H,4-8H2,1-3H3,(H,31,33,34)
InChIKeyJUJKZVYPOONFKZ-UHFFFAOYSA-N
XLogP5.84
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.63
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-[8-cyclohexyloxy-4-methyl-2-(methylamino)quinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The IUPAC name of N-[5-[8-cyclohexyloxy-4-methyl-2-(methylamino)quinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide (CID 135197599) is N-[5-[8-cyclohexyloxy-4-methyl-2-(methylamino)quinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide.
What is the SMILES notation for N-[5-[8-cyclohexyloxy-4-methyl-2-(methylamino)quinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The canonical SMILES for N-[5-[8-cyclohexyloxy-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(OC3CCCCC3)c2n1.
What is the InChIKey of N-[5-[8-cyclohexyloxy-4-methyl-2-(methylamino)quinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The InChIKey is JUJKZVYPOONFKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2N5O4S/c1-16-21-11-17(13-24(26(21)34-28(31-2)33-16)39-20-7-5-4-6-8-20)18-12-23(27(38-3)32-15-18)35-40(36,37)25-10-9-19(29)14-22(25)30/h9-15,20,35H,4-8H2,1-3H3,(H,31,33,34).
What are the key properties of N-[5-[8-cyclohexyloxy-4-methyl-2-(methylamino)quinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
N-[5-[8-cyclohexyloxy-4-methyl-2-(methylamino)quinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide has a molecular weight of 569.63 g/mol, XLogP of 5.84, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[8-cyclohexyloxy-4-methyl-2-(methylamino)quinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide is sourced from PubChem (CID 135197599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).