8-(2-methoxy-4-pyridinyl)-3-[(1S)-1-[[2-methyl-5-(morpholine-4-carbonyl)pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one

C33H32N6O4 — CID 71273645

IUPAC8-(2-methoxy-4-pyridinyl)-3-[(1S)-1-[[2-methyl-5-(morpholine-4-carbonyl)pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one
SMILESCOc1cc(-c2cccc3cc([C@H](C)Nc4nc(C)ncc4C(=O)N4CCOCC4)n(-c4ccccc4)c(=O)c23)ccn1
InChIInChI=1S/C33H32N6O4/c1-21(36-31-27(20-35-22(2)37-31)32(40)38-14-16-43-17-15-38)28-18-24-8-7-11-26(23-12-13-34-29(19-23)42-3)30(24)33(41)39(28)25-9-5-4-6-10-25/h4-13,18-21H,14-17H2,1-3H3,(H,35,36,37)/t21-/m0/s1
InChIKeyQRMIRZKPYDQEEP-NRFANRHFSA-N
MW576.66 g/mol
LogP4.81
Rot. Bonds7

About 8-(2-methoxy-4-pyridinyl)-3-[(1S)-1-[[2-methyl-5-(morpholine-4-carbonyl)pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one

8-(2-methoxy-4-pyridinyl)-3-[(1S)-1-[[2-methyl-5-(morpholine-4-carbonyl)pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one (PubChem CID 71273645) has the molecular formula C33H32N6O4 and a molecular weight of 576.66 g/mol. Its IUPAC name is 8-(2-methoxy-4-pyridinyl)-3-[(1S)-1-[[2-methyl-5-(morpholine-4-carbonyl)pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one.

Molecular Properties

Compound Name8-(2-methoxy-4-pyridinyl)-3-[(1S)-1-[[2-methyl-5-(morpholine-4-carbonyl)pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one
PubChem CID71273645
Molecular FormulaC33H32N6O4
Molecular Weight576.66 g/mol
Exact Mass576.25
IUPAC Name8-(2-methoxy-4-pyridinyl)-3-[(1S)-1-[[2-methyl-5-(morpholine-4-carbonyl)pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one
SMILESCOc1cc(-c2cccc3cc([C@H](C)Nc4nc(C)ncc4C(=O)N4CCOCC4)n(-c4ccccc4)c(=O)c23)ccn1
InChIInChI=1S/C33H32N6O4/c1-21(36-31-27(20-35-22(2)37-31)32(40)38-14-16-43-17-15-38)28-18-24-8-7-11-26(23-12-13-34-29(19-23)42-3)30(24)33(41)39(28)25-9-5-4-6-10-25/h4-13,18-21H,14-17H2,1-3H3,(H,35,36,37)/t21-/m0/s1
InChIKeyQRMIRZKPYDQEEP-NRFANRHFSA-N
XLogP4.81
TPSA111.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.66
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[benzyl(ethyl)amino]-4-(2,6-dimethoxypyridin-3-yl)-N-(2-phenoxyethyl)pyrimidine-5-carboxamide
CID 25218728
3-(2,3-Dihydro-benzofuran-5-yl)-2-{5-[4-(2-morpholin-4-yl-ethoxy)-phenyl]-pyrimidin-2-yl}-1,2,3,4-tetrahydro-pyrrolo[3,4-b]quinolin-9-one
CID 11103879
2-methoxy-5-[4-[[(3S)-1-(pyridine-3-carbonyl)piperidin-3-yl]amino]quinazolin-6-yl]pyridine-3-carbonitrile
CID 155533050
4-[6-amino-5-(6-methoxy-3-pyridyl)-3-pyridyl]-N-(2-morpholinoethyl)benzamide
CID 53312237
6-[3-[(3-methoxy-2-methylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-[(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]pyridine-3-carboxamide
CID 57748193
6-[3-[(3-methoxy-2-methylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyridine-3-carboxamide
CID 57748533
N-[(3S)-5-(2-methoxypyrimidin-5-yl)-3,4-dihydro-2H-chromen-3-yl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide
CID 66813671
N-[(3S)-5-(2-methoxypyrimidin-5-yl)-3,4-dihydro-2H-chromen-3-yl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 66813914
N-[(3S)-5-(2-methylpyrimidin-5-yl)-3,4-dihydro-2H-chromen-3-yl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 66813927
N-[(3S)-5-(2-methoxypyrimidin-5-yl)-3,4-dihydro-2H-chromen-3-yl]-6-(2,2,2-trifluoroethoxymethyl)pyridine-3-carboxamide
CID 66814110
1-[4-[3-[6-(6-Methoxy-3-pyridinyl)quinazolin-4-yl]benzoyl]piperazin-1-yl]ethanone
CID 71548718
3-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyridin-3-yl]-8-[4-(trifluoromethoxy)phenyl]quinazolin-4-one
CID 137631844

Frequently Asked Questions

What is the IUPAC name of 8-(2-methoxy-4-pyridinyl)-3-[(1S)-1-[[2-methyl-5-(morpholine-4-carbonyl)pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one?
The IUPAC name of 8-(2-methoxy-4-pyridinyl)-3-[(1S)-1-[[2-methyl-5-(morpholine-4-carbonyl)pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one (CID 71273645) is 8-(2-methoxy-4-pyridinyl)-3-[(1S)-1-[[2-methyl-5-(morpholine-4-carbonyl)pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one.
What is the SMILES notation for 8-(2-methoxy-4-pyridinyl)-3-[(1S)-1-[[2-methyl-5-(morpholine-4-carbonyl)pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one?
The canonical SMILES for 8-(2-methoxy-4-pyridinyl)-3-[(1S)-1-[[2-methyl-5-(morpholine-4-carbonyl)pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one is COc1cc(-c2cccc3cc([C@H](C)Nc4nc(C)ncc4C(=O)N4CCOCC4)n(-c4ccccc4)c(=O)c23)ccn1.
What is the InChIKey of 8-(2-methoxy-4-pyridinyl)-3-[(1S)-1-[[2-methyl-5-(morpholine-4-carbonyl)pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one?
The InChIKey is QRMIRZKPYDQEEP-NRFANRHFSA-N. The full InChI is InChI=1S/C33H32N6O4/c1-21(36-31-27(20-35-22(2)37-31)32(40)38-14-16-43-17-15-38)28-18-24-8-7-11-26(23-12-13-34-29(19-23)42-3)30(24)33(41)39(28)25-9-5-4-6-10-25/h4-13,18-21H,14-17H2,1-3H3,(H,35,36,37)/t21-/m0/s1.
What are the key properties of 8-(2-methoxy-4-pyridinyl)-3-[(1S)-1-[[2-methyl-5-(morpholine-4-carbonyl)pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one?
8-(2-methoxy-4-pyridinyl)-3-[(1S)-1-[[2-methyl-5-(morpholine-4-carbonyl)pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one has a molecular weight of 576.66 g/mol, XLogP of 4.81, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-methoxy-4-pyridinyl)-3-[(1S)-1-[[2-methyl-5-(morpholine-4-carbonyl)pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one is sourced from PubChem (CID 71273645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).