4-[[5-methyl-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide

C20H20N6O3S — CID 67046818

IUPAC4-[[5-methyl-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCc1cnc(Nc2ccc(S(N)(=O)=O)cc2)nc1Nc1ccc2c(c1)CCC(=O)N2
InChIInChI=1S/C20H20N6O3S/c1-12-11-22-20(24-14-3-6-16(7-4-14)30(21,28)29)26-19(12)23-15-5-8-17-13(10-15)2-9-18(27)25-17/h3-8,10-11H,2,9H2,1H3,(H,25,27)(H2,21,28,29)(H2,22,23,24,26)
InChIKeyRYIKVYYDCYFIGN-UHFFFAOYSA-N
MW424.49 g/mol
LogP2.80
Rot. Bonds5

About 4-[[5-methyl-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide

4-[[5-methyl-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 67046818) has the molecular formula C20H20N6O3S and a molecular weight of 424.49 g/mol. Its IUPAC name is 4-[[5-methyl-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[5-methyl-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID67046818
Molecular FormulaC20H20N6O3S
Molecular Weight424.49 g/mol
Exact Mass424.13
IUPAC Name4-[[5-methyl-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCc1cnc(Nc2ccc(S(N)(=O)=O)cc2)nc1Nc1ccc2c(c1)CCC(=O)N2
InChIInChI=1S/C20H20N6O3S/c1-12-11-22-20(24-14-3-6-16(7-4-14)30(21,28)29)26-19(12)23-15-5-8-17-13(10-15)2-9-18(27)25-17/h3-8,10-11H,2,9H2,1H3,(H,25,27)(H2,21,28,29)(H2,22,23,24,26)
InChIKeyRYIKVYYDCYFIGN-UHFFFAOYSA-N
XLogP2.80
TPSA139.10 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.49
LogP ≤ 52.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

6-[[2-(1,3-benzodioxol-5-ylamino)-5-methylpyrimidin-4-yl]amino]-3,4-dihydro-1H-quinolin-2-one;6-[[4-(1,3-benzodioxol-5-ylamino)-5-methylpyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one;2-N,4-N-bis(1,3-benzodioxol-5-yl)-5-methylpyrimidine-2,4-diamine
CID 160708060
3-[[5-methyl-4-[(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 67047165
4-[[2-[[3-(cyclopropylsulfonylamino)-2,3-dihydro-1H-inden-5-yl]amino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide
CID 25066178
4-[[5-methyl-4-[(1-methylindazol-5-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 67047282
6-[(4-chloro-5-methylpyrimidin-2-yl)amino]-3,4-dihydro-1H-quinolin-2-one;ethylhydrazine;6-[[4-(2-ethylhydrazinyl)-5-methylpyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one;N-ethyl-N-propan-2-ylpropan-2-amine
CID 158282611
3-[[5-methyl-4-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 163925586
4-[[4-(cyclohexylamino)-5-methylpyrimidin-2-yl]amino]benzenesulfonamide
CID 142188527
4-[[5-methyl-4-(prop-2-ynylamino)pyrimidin-2-yl]amino]benzenesulfonamide
CID 58891102
3-[[4-[4-[(ethylsulfonylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide
CID 69262625
6-[[4-(1,3-benzodioxol-5-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one
CID 118905956
3-[[4-[(1-cyclopropylsulfonyl-2,3-dihydro-1H-isoindol-5-yl)amino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide
CID 69262667
6-[[4-(1H-1,2,4-triazol-5-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one
CID 118905975

Frequently Asked Questions

What is the IUPAC name of 4-[[5-methyl-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 4-[[5-methyl-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide (CID 67046818) is 4-[[5-methyl-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[5-methyl-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[5-methyl-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide is Cc1cnc(Nc2ccc(S(N)(=O)=O)cc2)nc1Nc1ccc2c(c1)CCC(=O)N2.
What is the InChIKey of 4-[[5-methyl-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is RYIKVYYDCYFIGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O3S/c1-12-11-22-20(24-14-3-6-16(7-4-14)30(21,28)29)26-19(12)23-15-5-8-17-13(10-15)2-9-18(27)25-17/h3-8,10-11H,2,9H2,1H3,(H,25,27)(H2,21,28,29)(H2,22,23,24,26).
What are the key properties of 4-[[5-methyl-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide?
4-[[5-methyl-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 424.49 g/mol, XLogP of 2.80, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-methyl-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 67046818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).