3-[7-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)amino]-1H-pyrazolo[4,5-d]pyrimidin-5-yl]benzenesulfonamide

C20H17N7O3S — CID 66574876

IUPAC3-[7-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)amino]-1H-pyrazolo[4,5-d]pyrimidin-5-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(-c2nc(Nc3ccc4c(c3)NC(=O)CC4)c3[nH]ncc3n2)c1
InChIInChI=1S/C20H17N7O3S/c21-31(29,30)14-3-1-2-12(8-14)19-25-16-10-22-27-18(16)20(26-19)23-13-6-4-11-5-7-17(28)24-15(11)9-13/h1-4,6,8-10H,5,7H2,(H,22,27)(H,24,28)(H2,21,29,30)(H,23,25,26)
InChIKeyZDLAGFMFYMBVLW-UHFFFAOYSA-N
MW435.47 g/mol
LogP2.30
Rot. Bonds4

About 3-[7-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)amino]-1H-pyrazolo[4,5-d]pyrimidin-5-yl]benzenesulfonamide

3-[7-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)amino]-1H-pyrazolo[4,5-d]pyrimidin-5-yl]benzenesulfonamide (PubChem CID 66574876) has the molecular formula C20H17N7O3S and a molecular weight of 435.47 g/mol. Its IUPAC name is 3-[7-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)amino]-1H-pyrazolo[4,5-d]pyrimidin-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-[7-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)amino]-1H-pyrazolo[4,5-d]pyrimidin-5-yl]benzenesulfonamide
PubChem CID66574876
Molecular FormulaC20H17N7O3S
Molecular Weight435.47 g/mol
Exact Mass435.11
IUPAC Name3-[7-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)amino]-1H-pyrazolo[4,5-d]pyrimidin-5-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(-c2nc(Nc3ccc4c(c3)NC(=O)CC4)c3[nH]ncc3n2)c1
InChIInChI=1S/C20H17N7O3S/c21-31(29,30)14-3-1-2-12(8-14)19-25-16-10-22-27-18(16)20(26-19)23-13-6-4-11-5-7-17(28)24-15(11)9-13/h1-4,6,8-10H,5,7H2,(H,22,27)(H,24,28)(H2,21,29,30)(H,23,25,26)
InChIKeyZDLAGFMFYMBVLW-UHFFFAOYSA-N
XLogP2.30
TPSA155.75 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.47
LogP ≤ 52.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[7-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)amino]-1H-pyrazolo[4,5-d]pyrimidin-5-yl]benzenesulfonamide?
The IUPAC name of 3-[7-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)amino]-1H-pyrazolo[4,5-d]pyrimidin-5-yl]benzenesulfonamide (CID 66574876) is 3-[7-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)amino]-1H-pyrazolo[4,5-d]pyrimidin-5-yl]benzenesulfonamide.
What is the SMILES notation for 3-[7-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)amino]-1H-pyrazolo[4,5-d]pyrimidin-5-yl]benzenesulfonamide?
The canonical SMILES for 3-[7-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)amino]-1H-pyrazolo[4,5-d]pyrimidin-5-yl]benzenesulfonamide is NS(=O)(=O)c1cccc(-c2nc(Nc3ccc4c(c3)NC(=O)CC4)c3[nH]ncc3n2)c1.
What is the InChIKey of 3-[7-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)amino]-1H-pyrazolo[4,5-d]pyrimidin-5-yl]benzenesulfonamide?
The InChIKey is ZDLAGFMFYMBVLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N7O3S/c21-31(29,30)14-3-1-2-12(8-14)19-25-16-10-22-27-18(16)20(26-19)23-13-6-4-11-5-7-17(28)24-15(11)9-13/h1-4,6,8-10H,5,7H2,(H,22,27)(H,24,28)(H2,21,29,30)(H,23,25,26).
What are the key properties of 3-[7-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)amino]-1H-pyrazolo[4,5-d]pyrimidin-5-yl]benzenesulfonamide?
3-[7-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)amino]-1H-pyrazolo[4,5-d]pyrimidin-5-yl]benzenesulfonamide has a molecular weight of 435.47 g/mol, XLogP of 2.30, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)amino]-1H-pyrazolo[4,5-d]pyrimidin-5-yl]benzenesulfonamide is sourced from PubChem (CID 66574876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).