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

C25H24N6O3 — CID 175589770

IUPAC6-[[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
SMILESCc1cc(-c2cnc(Nc3ccc4c(c3)CCNC4=O)nc2NC(CO)c2ccccc2)on1
InChIInChI=1S/C25H24N6O3/c1-15-11-22(34-31-15)20-13-27-25(28-18-7-8-19-17(12-18)9-10-26-24(19)33)30-23(20)29-21(14-32)16-5-3-2-4-6-16/h2-8,11-13,21,32H,9-10,14H2,1H3,(H,26,33)(H2,27,28,29,30)
InChIKeyZGXAYTFAPSYLRK-UHFFFAOYSA-N
MW456.51 g/mol
LogP3.62
Rot. Bonds7

About 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

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 (PubChem CID 175589770) has the molecular formula C25H24N6O3 and a molecular weight of 456.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[[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
PubChem CID175589770
Molecular FormulaC25H24N6O3
Molecular Weight456.51 g/mol
Exact Mass456.19
IUPAC Name6-[[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
SMILESCc1cc(-c2cnc(Nc3ccc4c(c3)CCNC4=O)nc2NC(CO)c2ccccc2)on1
InChIInChI=1S/C25H24N6O3/c1-15-11-22(34-31-15)20-13-27-25(28-18-7-8-19-17(12-18)9-10-26-24(19)33)30-23(20)29-21(14-32)16-5-3-2-4-6-16/h2-8,11-13,21,32H,9-10,14H2,1H3,(H,26,33)(H2,27,28,29,30)
InChIKeyZGXAYTFAPSYLRK-UHFFFAOYSA-N
XLogP3.62
TPSA125.20 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.51
LogP ≤ 53.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
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-(5-methyl-1H-1,2,4-triazol-3-yl)pyrimidin-2-yl]amino]-2-methyl-3,4-dihydroisoquinolin-1-one
CID 167517427
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-1,3-oxazol-2-yl)pyrimidin-2-yl]amino]-2-methyl-3,4-dihydroisoquinolin-1-one
CID 167517068
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
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
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
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
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-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-3-methyl-2,3-dihydroisoindol-1-one
CID 172831269
7-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]amino]-2-methyl-1,4-dihydroisoquinolin-3-one
CID 167517532

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(-c2cnc(Nc3ccc4c(c3)CCNC4=O)nc2NC(CO)c2ccccc2)on1.
What is the InChIKey of 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?
The InChIKey is ZGXAYTFAPSYLRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O3/c1-15-11-22(34-31-15)20-13-27-25(28-18-7-8-19-17(12-18)9-10-26-24(19)33)30-23(20)29-21(14-32)16-5-3-2-4-6-16/h2-8,11-13,21,32H,9-10,14H2,1H3,(H,26,33)(H2,27,28,29,30).
What are the key properties of 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?
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 has a molecular weight of 456.51 g/mol, XLogP of 3.62, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175589770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).