N-[5-[3-[(4-acetylmorpholin-2-yl)methyl]-2-amino-4-oxoquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide

C27H26F2N6O6S — CID 57404634

IUPACN-[5-[3-[(4-acetylmorpholin-2-yl)methyl]-2-amino-4-oxoquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
SMILESCOc1ncc(-c2ccc3nc(N)n(CC4CN(C(C)=O)CCO4)c(=O)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C27H26F2N6O6S/c1-15(36)34-7-8-41-19(13-34)14-35-26(37)20-9-16(3-5-22(20)32-27(35)30)17-10-23(25(40-2)31-12-17)33-42(38,39)24-6-4-18(28)11-21(24)29/h3-6,9-12,19,33H,7-8,13-14H2,1-2H3,(H2,30,32)
InChIKeyARMMGWINWMDEIU-UHFFFAOYSA-N
MW600.60 g/mol
LogP2.38
Rot. Bonds7

About N-[5-[3-[(4-acetylmorpholin-2-yl)methyl]-2-amino-4-oxoquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide

N-[5-[3-[(4-acetylmorpholin-2-yl)methyl]-2-amino-4-oxoquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide (PubChem CID 57404634) has the molecular formula C27H26F2N6O6S and a molecular weight of 600.60 g/mol. Its IUPAC name is N-[5-[3-[(4-acetylmorpholin-2-yl)methyl]-2-amino-4-oxoquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[5-[3-[(4-acetylmorpholin-2-yl)methyl]-2-amino-4-oxoquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
PubChem CID57404634
Molecular FormulaC27H26F2N6O6S
Molecular Weight600.60 g/mol
Exact Mass600.16
IUPAC NameN-[5-[3-[(4-acetylmorpholin-2-yl)methyl]-2-amino-4-oxoquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
SMILESCOc1ncc(-c2ccc3nc(N)n(CC4CN(C(C)=O)CCO4)c(=O)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C27H26F2N6O6S/c1-15(36)34-7-8-41-19(13-34)14-35-26(37)20-9-16(3-5-22(20)32-27(35)30)17-10-23(25(40-2)31-12-17)33-42(38,39)24-6-4-18(28)11-21(24)29/h3-6,9-12,19,33H,7-8,13-14H2,1-2H3,(H2,30,32)
InChIKeyARMMGWINWMDEIU-UHFFFAOYSA-N
XLogP2.38
TPSA158.74 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.60
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[(4-acetylmorpholin-2-yl)methyl]-2-amino-4-oxoquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The IUPAC name of N-[5-[3-[(4-acetylmorpholin-2-yl)methyl]-2-amino-4-oxoquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide (CID 57404634) is N-[5-[3-[(4-acetylmorpholin-2-yl)methyl]-2-amino-4-oxoquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide.
What is the SMILES notation for N-[5-[3-[(4-acetylmorpholin-2-yl)methyl]-2-amino-4-oxoquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The canonical SMILES for N-[5-[3-[(4-acetylmorpholin-2-yl)methyl]-2-amino-4-oxoquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide is COc1ncc(-c2ccc3nc(N)n(CC4CN(C(C)=O)CCO4)c(=O)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F.
What is the InChIKey of N-[5-[3-[(4-acetylmorpholin-2-yl)methyl]-2-amino-4-oxoquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The InChIKey is ARMMGWINWMDEIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N6O6S/c1-15(36)34-7-8-41-19(13-34)14-35-26(37)20-9-16(3-5-22(20)32-27(35)30)17-10-23(25(40-2)31-12-17)33-42(38,39)24-6-4-18(28)11-21(24)29/h3-6,9-12,19,33H,7-8,13-14H2,1-2H3,(H2,30,32).
What are the key properties of N-[5-[3-[(4-acetylmorpholin-2-yl)methyl]-2-amino-4-oxoquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
N-[5-[3-[(4-acetylmorpholin-2-yl)methyl]-2-amino-4-oxoquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide has a molecular weight of 600.60 g/mol, XLogP of 2.38, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-[(4-acetylmorpholin-2-yl)methyl]-2-amino-4-oxoquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide is sourced from PubChem (CID 57404634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).