N-[5-[2-amino-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]quinolin-6-yl]-2-oxo-1H-pyridin-3-yl]-2,4-difluorobenzenesulfonamide

C30H27F2N7O3S — CID 123363948

IUPACN-[5-[2-amino-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]quinolin-6-yl]-2-oxo-1H-pyridin-3-yl]-2,4-difluorobenzenesulfonamide
SMILESCN1CCN(c2ccc(-c3cc4cc(-c5c[nH]c(=O)c(NS(=O)(=O)c6ccc(F)cc6F)c5)ccc4nc3N)cn2)CC1
InChIInChI=1S/C30H27F2N7O3S/c1-38-8-10-39(11-9-38)28-7-3-19(16-34-28)23-13-20-12-18(2-5-25(20)36-29(23)33)21-14-26(30(40)35-17-21)37-43(41,42)27-6-4-22(31)15-24(27)32/h2-7,12-17,37H,8-11H2,1H3,(H2,33,36)(H,35,40)
InChIKeyRSYIADWUCKTTSJ-UHFFFAOYSA-N
MW603.66 g/mol
LogP4.07
Rot. Bonds6

About N-[5-[2-amino-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]quinolin-6-yl]-2-oxo-1H-pyridin-3-yl]-2,4-difluorobenzenesulfonamide

N-[5-[2-amino-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]quinolin-6-yl]-2-oxo-1H-pyridin-3-yl]-2,4-difluorobenzenesulfonamide (PubChem CID 123363948) has the molecular formula C30H27F2N7O3S and a molecular weight of 603.66 g/mol. Its IUPAC name is N-[5-[2-amino-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]quinolin-6-yl]-2-oxo-1H-pyridin-3-yl]-2,4-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[5-[2-amino-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]quinolin-6-yl]-2-oxo-1H-pyridin-3-yl]-2,4-difluorobenzenesulfonamide
PubChem CID123363948
Molecular FormulaC30H27F2N7O3S
Molecular Weight603.66 g/mol
Exact Mass603.19
IUPAC NameN-[5-[2-amino-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]quinolin-6-yl]-2-oxo-1H-pyridin-3-yl]-2,4-difluorobenzenesulfonamide
SMILESCN1CCN(c2ccc(-c3cc4cc(-c5c[nH]c(=O)c(NS(=O)(=O)c6ccc(F)cc6F)c5)ccc4nc3N)cn2)CC1
InChIInChI=1S/C30H27F2N7O3S/c1-38-8-10-39(11-9-38)28-7-3-19(16-34-28)23-13-20-12-18(2-5-25(20)36-29(23)33)21-14-26(30(40)35-17-21)37-43(41,42)27-6-4-22(31)15-24(27)32/h2-7,12-17,37H,8-11H2,1H3,(H2,33,36)(H,35,40)
InChIKeyRSYIADWUCKTTSJ-UHFFFAOYSA-N
XLogP4.07
TPSA137.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.66
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[5-[2-amino-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]quinolin-6-yl]-2-oxo-1H-pyridin-3-yl]-2,4-difluorobenzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-amino-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]quinolin-6-yl]-2-oxo-1H-pyridin-3-yl]-2,4-difluorobenzenesulfonamide?
The IUPAC name of N-[5-[2-amino-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]quinolin-6-yl]-2-oxo-1H-pyridin-3-yl]-2,4-difluorobenzenesulfonamide (CID 123363948) is N-[5-[2-amino-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]quinolin-6-yl]-2-oxo-1H-pyridin-3-yl]-2,4-difluorobenzenesulfonamide.
What is the SMILES notation for N-[5-[2-amino-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]quinolin-6-yl]-2-oxo-1H-pyridin-3-yl]-2,4-difluorobenzenesulfonamide?
The canonical SMILES for N-[5-[2-amino-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]quinolin-6-yl]-2-oxo-1H-pyridin-3-yl]-2,4-difluorobenzenesulfonamide is CN1CCN(c2ccc(-c3cc4cc(-c5c[nH]c(=O)c(NS(=O)(=O)c6ccc(F)cc6F)c5)ccc4nc3N)cn2)CC1.
What is the InChIKey of N-[5-[2-amino-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]quinolin-6-yl]-2-oxo-1H-pyridin-3-yl]-2,4-difluorobenzenesulfonamide?
The InChIKey is RSYIADWUCKTTSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F2N7O3S/c1-38-8-10-39(11-9-38)28-7-3-19(16-34-28)23-13-20-12-18(2-5-25(20)36-29(23)33)21-14-26(30(40)35-17-21)37-43(41,42)27-6-4-22(31)15-24(27)32/h2-7,12-17,37H,8-11H2,1H3,(H2,33,36)(H,35,40).
What are the key properties of N-[5-[2-amino-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]quinolin-6-yl]-2-oxo-1H-pyridin-3-yl]-2,4-difluorobenzenesulfonamide?
N-[5-[2-amino-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]quinolin-6-yl]-2-oxo-1H-pyridin-3-yl]-2,4-difluorobenzenesulfonamide has a molecular weight of 603.66 g/mol, XLogP of 4.07, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-amino-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]quinolin-6-yl]-2-oxo-1H-pyridin-3-yl]-2,4-difluorobenzenesulfonamide is sourced from PubChem (CID 123363948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).