6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-methylsulfonylpyrimidin-2-yl]amino]-3,4-dihydro-2H-isoquinolin-1-one

C22H23N5O4S — CID 167516697

IUPAC6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-methylsulfonylpyrimidin-2-yl]amino]-3,4-dihydro-2H-isoquinolin-1-one
SMILESCS(=O)(=O)c1cnc(Nc2ccc3c(c2)CCNC3=O)nc1N[C@H](CO)c1ccccc1
InChIInChI=1S/C22H23N5O4S/c1-32(30,31)19-12-24-22(25-16-7-8-17-15(11-16)9-10-23-21(17)29)27-20(19)26-18(13-28)14-5-3-2-4-6-14/h2-8,11-12,18,28H,9-10,13H2,1H3,(H,23,29)(H2,24,25,26,27)/t18-/m1/s1
InChIKeySAGKSNSZXUSWHS-GOSISDBHSA-N
MW453.52 g/mol
LogP2.06
Rot. Bonds7

About 6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-methylsulfonylpyrimidin-2-yl]amino]-3,4-dihydro-2H-isoquinolin-1-one

6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-methylsulfonylpyrimidin-2-yl]amino]-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 167516697) has the molecular formula C22H23N5O4S and a molecular weight of 453.52 g/mol. Its IUPAC name is 6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-methylsulfonylpyrimidin-2-yl]amino]-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-methylsulfonylpyrimidin-2-yl]amino]-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID167516697
Molecular FormulaC22H23N5O4S
Molecular Weight453.52 g/mol
Exact Mass453.15
IUPAC Name6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-methylsulfonylpyrimidin-2-yl]amino]-3,4-dihydro-2H-isoquinolin-1-one
SMILESCS(=O)(=O)c1cnc(Nc2ccc3c(c2)CCNC3=O)nc1N[C@H](CO)c1ccccc1
InChIInChI=1S/C22H23N5O4S/c1-32(30,31)19-12-24-22(25-16-7-8-17-15(11-16)9-10-23-21(17)29)27-20(19)26-18(13-28)14-5-3-2-4-6-14/h2-8,11-12,18,28H,9-10,13H2,1H3,(H,23,29)(H2,24,25,26,27)/t18-/m1/s1
InChIKeySAGKSNSZXUSWHS-GOSISDBHSA-N
XLogP2.06
TPSA133.31 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 52.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-methylsulfonylpyrimidin-2-yl]amino]-3,4-dihydro-2H-isoquinolin-1-one with MolForge

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Related Compounds

6-[[4-[(2-hydroxy-1-phenylethyl)amino]-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-2-yl]amino]-3,4-dihydro-2H-isoquinolin-1-one
CID 175589770
6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-3,4-dihydro-2H-isoquinolin-1-one
CID 167517496
5-[[4-[(2-hydroxy-1-phenylethyl)amino]-5-pyrimidin-2-ylpyrimidin-2-yl]amino]-3H-2-benzofuran-1-one
CID 155387182
6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-methyl-1H-1,2,4-triazol-3-yl)pyrimidin-2-yl]amino]-2-methyl-3,4-dihydroisoquinolin-1-one
CID 167517427
4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-(3-methyl-4-methylsulfonylanilino)-N-propan-2-ylpyrimidine-5-carboxamide
CID 167517127
(2S)-2-[[5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-2-(3-methyl-4-methylsulfonylanilino)pyrimidin-4-yl]amino]-2-phenylethanol
CID 167516484
N-[(2-hydroxy-1-phenylethyl)amino]-N-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-2-[(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)amino]pyrimidine-5-carboxamide
CID 171486553
5-[[5-bromo-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-3,3-dimethyl-2H-isoindol-1-one
CID 171776596
(2S)-2-[[2-(3-methyl-4-methylsulfonylanilino)-5-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]-2-phenylethanol
CID 167517261
6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-methyl-1,3-oxazol-2-yl)pyrimidin-2-yl]amino]-2-methyl-3,4-dihydroisoquinolin-1-one
CID 167517068
4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-[(3-methyl-1-oxo-2,3-dihydroisoindol-5-yl)amino]pyrimidine-5-carboxylic acid
CID 172721133
6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-2-methyl-3,4-dihydroisoquinolin-1-one
CID 167516794

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-methylsulfonylpyrimidin-2-yl]amino]-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-methylsulfonylpyrimidin-2-yl]amino]-3,4-dihydro-2H-isoquinolin-1-one (CID 167516697) is 6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-methylsulfonylpyrimidin-2-yl]amino]-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-methylsulfonylpyrimidin-2-yl]amino]-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-methylsulfonylpyrimidin-2-yl]amino]-3,4-dihydro-2H-isoquinolin-1-one is CS(=O)(=O)c1cnc(Nc2ccc3c(c2)CCNC3=O)nc1N[C@H](CO)c1ccccc1.
What is the InChIKey of 6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-methylsulfonylpyrimidin-2-yl]amino]-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is SAGKSNSZXUSWHS-GOSISDBHSA-N. The full InChI is InChI=1S/C22H23N5O4S/c1-32(30,31)19-12-24-22(25-16-7-8-17-15(11-16)9-10-23-21(17)29)27-20(19)26-18(13-28)14-5-3-2-4-6-14/h2-8,11-12,18,28H,9-10,13H2,1H3,(H,23,29)(H2,24,25,26,27)/t18-/m1/s1.
What are the key properties of 6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-methylsulfonylpyrimidin-2-yl]amino]-3,4-dihydro-2H-isoquinolin-1-one?
6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-methylsulfonylpyrimidin-2-yl]amino]-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 453.52 g/mol, XLogP of 2.06, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-methylsulfonylpyrimidin-2-yl]amino]-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 167516697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).