N-[5-[2-amino-4-methyl-8-(oxan-4-ylmethoxy)quinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide

C27H27F2N5O5S — CID 135197639

IUPACN-[5-[2-amino-4-methyl-8-(oxan-4-ylmethoxy)quinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
SMILESCOc1ncc(-c2cc(OCC3CCOCC3)c3nc(N)nc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C27H27F2N5O5S/c1-15-20-9-17(11-23(25(20)33-27(30)32-15)39-14-16-5-7-38-8-6-16)18-10-22(26(37-2)31-13-18)34-40(35,36)24-4-3-19(28)12-21(24)29/h3-4,9-13,16,34H,5-8,14H2,1-2H3,(H2,30,32,33)
InChIKeyORLRMKPNSOWEHM-UHFFFAOYSA-N
MW571.61 g/mol
LogP4.48
Rot. Bonds8

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

N-[5-[2-amino-4-methyl-8-(oxan-4-ylmethoxy)quinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide (PubChem CID 135197639) has the molecular formula C27H27F2N5O5S and a molecular weight of 571.61 g/mol. Its IUPAC name is N-[5-[2-amino-4-methyl-8-(oxan-4-ylmethoxy)quinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[5-[2-amino-4-methyl-8-(oxan-4-ylmethoxy)quinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
PubChem CID135197639
Molecular FormulaC27H27F2N5O5S
Molecular Weight571.61 g/mol
Exact Mass571.17
IUPAC NameN-[5-[2-amino-4-methyl-8-(oxan-4-ylmethoxy)quinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
SMILESCOc1ncc(-c2cc(OCC3CCOCC3)c3nc(N)nc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C27H27F2N5O5S/c1-15-20-9-17(11-23(25(20)33-27(30)32-15)39-14-16-5-7-38-8-6-16)18-10-22(26(37-2)31-13-18)34-40(35,36)24-4-3-19(28)12-21(24)29/h3-4,9-13,16,34H,5-8,14H2,1-2H3,(H2,30,32,33)
InChIKeyORLRMKPNSOWEHM-UHFFFAOYSA-N
XLogP4.48
TPSA138.55 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.61
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-amino-4-methyl-8-(oxan-4-ylmethoxy)quinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The IUPAC name of N-[5-[2-amino-4-methyl-8-(oxan-4-ylmethoxy)quinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide (CID 135197639) is N-[5-[2-amino-4-methyl-8-(oxan-4-ylmethoxy)quinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide.
What is the SMILES notation for N-[5-[2-amino-4-methyl-8-(oxan-4-ylmethoxy)quinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The canonical SMILES for N-[5-[2-amino-4-methyl-8-(oxan-4-ylmethoxy)quinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide is COc1ncc(-c2cc(OCC3CCOCC3)c3nc(N)nc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F.
What is the InChIKey of N-[5-[2-amino-4-methyl-8-(oxan-4-ylmethoxy)quinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The InChIKey is ORLRMKPNSOWEHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N5O5S/c1-15-20-9-17(11-23(25(20)33-27(30)32-15)39-14-16-5-7-38-8-6-16)18-10-22(26(37-2)31-13-18)34-40(35,36)24-4-3-19(28)12-21(24)29/h3-4,9-13,16,34H,5-8,14H2,1-2H3,(H2,30,32,33).
What are the key properties of N-[5-[2-amino-4-methyl-8-(oxan-4-ylmethoxy)quinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
N-[5-[2-amino-4-methyl-8-(oxan-4-ylmethoxy)quinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide has a molecular weight of 571.61 g/mol, XLogP of 4.48, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-amino-4-methyl-8-(oxan-4-ylmethoxy)quinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide is sourced from PubChem (CID 135197639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).