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

C25H26N8O2 — CID 167517427

IUPAC6-[[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
SMILESCc1nc(-c2cnc(Nc3ccc4c(c3)CCN(C)C4=O)nc2N[C@H](CO)c2ccccc2)n[nH]1
InChIInChI=1S/C25H26N8O2/c1-15-27-23(32-31-15)20-13-26-25(30-22(20)29-21(14-34)16-6-4-3-5-7-16)28-18-8-9-19-17(12-18)10-11-33(2)24(19)35/h3-9,12-13,21,34H,10-11,14H2,1-2H3,(H,27,31,32)(H2,26,28,29,30)/t21-/m1/s1
InChIKeyPHOLRFLSBNUAMQ-OAQYLSRUSA-N
MW470.54 g/mol
LogP3.09
Rot. Bonds7

About 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

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 (PubChem CID 167517427) has the molecular formula C25H26N8O2 and a molecular weight of 470.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[[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
PubChem CID167517427
Molecular FormulaC25H26N8O2
Molecular Weight470.54 g/mol
Exact Mass470.22
IUPAC Name6-[[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
SMILESCc1nc(-c2cnc(Nc3ccc4c(c3)CCN(C)C4=O)nc2N[C@H](CO)c2ccccc2)n[nH]1
InChIInChI=1S/C25H26N8O2/c1-15-27-23(32-31-15)20-13-26-25(30-22(20)29-21(14-34)16-6-4-3-5-7-16)28-18-8-9-19-17(12-18)10-11-33(2)24(19)35/h3-9,12-13,21,34H,10-11,14H2,1-2H3,(H,27,31,32)(H2,26,28,29,30)/t21-/m1/s1
InChIKeyPHOLRFLSBNUAMQ-OAQYLSRUSA-N
XLogP3.09
TPSA131.95 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.54
LogP ≤ 53.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
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
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
5-[[4-[(2-hydroxy-1-phenylethyl)amino]-5-pyrimidin-2-ylpyrimidin-2-yl]amino]-3H-2-benzofuran-1-one
CID 155387182
7-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-methyl-1,2,4-oxadiazol-3-yl)pyrimidin-2-yl]amino]-2-methyl-1,4-dihydroisoquinolin-3-one
CID 167517486
6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-methylsulfonylpyrimidin-2-yl]amino]-3,4-dihydro-2H-isoquinolin-1-one
CID 167516697
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
7-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-3,3-dimethyl-2,4-dihydroisoquinolin-1-one
CID 167517103
(2S)-2-[[2-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)amino]-5-(1-methyltetrazol-5-yl)pyrimidin-4-yl]amino]-2-phenylethanol
CID 167516929
5-[[4-[(2-hydroxy-1-phenylethyl)amino]-5-[5-[(4-methylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]-3,3-dimethyl-2H-isoindol-1-one
CID 175561298
7-[[5-(3-ethyl-1,2,4-oxadiazol-5-yl)-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-2-methyl-1,4-dihydroisoquinolin-3-one
CID 167516541
4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-[(3-methyl-1-oxo-2,3-dihydroisoindol-5-yl)amino]pyrimidine-5-carboxylic acid
CID 172721133

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc(-c2cnc(Nc3ccc4c(c3)CCN(C)C4=O)nc2N[C@H](CO)c2ccccc2)n[nH]1.
What is the InChIKey of 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?
The InChIKey is PHOLRFLSBNUAMQ-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H26N8O2/c1-15-27-23(32-31-15)20-13-26-25(30-22(20)29-21(14-34)16-6-4-3-5-7-16)28-18-8-9-19-17(12-18)10-11-33(2)24(19)35/h3-9,12-13,21,34H,10-11,14H2,1-2H3,(H,27,31,32)(H2,26,28,29,30)/t21-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 470.54 g/mol, XLogP of 3.09, 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-(5-methyl-1H-1,2,4-triazol-3-yl)pyrimidin-2-yl]amino]-2-methyl-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 167517427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).