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

C27H28F2N6O5S — CID 135197550

IUPACN-[5-[2-amino-4-methyl-8-(2-morpholin-4-ylethoxy)quinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
SMILESCOc1ncc(-c2cc(OCCN3CCOCC3)c3nc(N)nc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C27H28F2N6O5S/c1-16-20-11-17(13-23(25(20)33-27(30)32-16)40-10-7-35-5-8-39-9-6-35)18-12-22(26(38-2)31-15-18)34-41(36,37)24-4-3-19(28)14-21(24)29/h3-4,11-15,34H,5-10H2,1-2H3,(H2,30,32,33)
InChIKeyPQWNEGGMCKZRSX-UHFFFAOYSA-N
MW586.62 g/mol
LogP3.38
Rot. Bonds9

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

N-[5-[2-amino-4-methyl-8-(2-morpholin-4-ylethoxy)quinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide (PubChem CID 135197550) has the molecular formula C27H28F2N6O5S and a molecular weight of 586.62 g/mol. Its IUPAC name is N-[5-[2-amino-4-methyl-8-(2-morpholin-4-ylethoxy)quinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[5-[2-amino-4-methyl-8-(2-morpholin-4-ylethoxy)quinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
PubChem CID135197550
Molecular FormulaC27H28F2N6O5S
Molecular Weight586.62 g/mol
Exact Mass586.18
IUPAC NameN-[5-[2-amino-4-methyl-8-(2-morpholin-4-ylethoxy)quinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
SMILESCOc1ncc(-c2cc(OCCN3CCOCC3)c3nc(N)nc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C27H28F2N6O5S/c1-16-20-11-17(13-23(25(20)33-27(30)32-16)40-10-7-35-5-8-39-9-6-35)18-12-22(26(38-2)31-15-18)34-41(36,37)24-4-3-19(28)14-21(24)29/h3-4,11-15,34H,5-10H2,1-2H3,(H2,30,32,33)
InChIKeyPQWNEGGMCKZRSX-UHFFFAOYSA-N
XLogP3.38
TPSA141.79 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.62
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-amino-4-methyl-8-(2-morpholin-4-ylethoxy)quinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The IUPAC name of N-[5-[2-amino-4-methyl-8-(2-morpholin-4-ylethoxy)quinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide (CID 135197550) is N-[5-[2-amino-4-methyl-8-(2-morpholin-4-ylethoxy)quinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide.
What is the SMILES notation for N-[5-[2-amino-4-methyl-8-(2-morpholin-4-ylethoxy)quinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The canonical SMILES for N-[5-[2-amino-4-methyl-8-(2-morpholin-4-ylethoxy)quinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide is COc1ncc(-c2cc(OCCN3CCOCC3)c3nc(N)nc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F.
What is the InChIKey of N-[5-[2-amino-4-methyl-8-(2-morpholin-4-ylethoxy)quinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The InChIKey is PQWNEGGMCKZRSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N6O5S/c1-16-20-11-17(13-23(25(20)33-27(30)32-16)40-10-7-35-5-8-39-9-6-35)18-12-22(26(38-2)31-15-18)34-41(36,37)24-4-3-19(28)14-21(24)29/h3-4,11-15,34H,5-10H2,1-2H3,(H2,30,32,33).
What are the key properties of N-[5-[2-amino-4-methyl-8-(2-morpholin-4-ylethoxy)quinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
N-[5-[2-amino-4-methyl-8-(2-morpholin-4-ylethoxy)quinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide has a molecular weight of 586.62 g/mol, XLogP of 3.38, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-amino-4-methyl-8-(2-morpholin-4-ylethoxy)quinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide is sourced from PubChem (CID 135197550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).