7-chloro-3-[2-(1,3-dimethyl-2-oxo-4-pyridinyl)pyrimidin-5-yl]-2-methyl-5-[(1R)-1-[[6-methyl-2-(trifluoromethyl)-3-pyridinyl]amino]ethyl]isoquinolin-1-one

C30H26ClF3N6O2 — CID 176707565

IUPAC7-chloro-3-[2-(1,3-dimethyl-2-oxo-4-pyridinyl)pyrimidin-5-yl]-2-methyl-5-[(1R)-1-[[6-methyl-2-(trifluoromethyl)-3-pyridinyl]amino]ethyl]isoquinolin-1-one
SMILESCc1ccc(N[C@H](C)c2cc(Cl)cc3c(=O)n(C)c(-c4cnc(-c5ccn(C)c(=O)c5C)nc4)cc23)c(C(F)(F)F)n1
InChIInChI=1S/C30H26ClF3N6O2/c1-15-6-7-24(26(37-15)30(32,33)34)38-17(3)21-10-19(31)11-23-22(21)12-25(40(5)29(23)42)18-13-35-27(36-14-18)20-8-9-39(4)28(41)16(20)2/h6-14,17,38H,1-5H3/t17-/m1/s1
InChIKeyJBJIJTPOQCDZPA-QGZVFWFLSA-N
MW595.03 g/mol
LogP6.22
Rot. Bonds5

About 7-chloro-3-[2-(1,3-dimethyl-2-oxo-4-pyridinyl)pyrimidin-5-yl]-2-methyl-5-[(1R)-1-[[6-methyl-2-(trifluoromethyl)-3-pyridinyl]amino]ethyl]isoquinolin-1-one

7-chloro-3-[2-(1,3-dimethyl-2-oxo-4-pyridinyl)pyrimidin-5-yl]-2-methyl-5-[(1R)-1-[[6-methyl-2-(trifluoromethyl)-3-pyridinyl]amino]ethyl]isoquinolin-1-one (PubChem CID 176707565) has the molecular formula C30H26ClF3N6O2 and a molecular weight of 595.03 g/mol. Its IUPAC name is 7-chloro-3-[2-(1,3-dimethyl-2-oxo-4-pyridinyl)pyrimidin-5-yl]-2-methyl-5-[(1R)-1-[[6-methyl-2-(trifluoromethyl)-3-pyridinyl]amino]ethyl]isoquinolin-1-one.

Molecular Properties

Compound Name7-chloro-3-[2-(1,3-dimethyl-2-oxo-4-pyridinyl)pyrimidin-5-yl]-2-methyl-5-[(1R)-1-[[6-methyl-2-(trifluoromethyl)-3-pyridinyl]amino]ethyl]isoquinolin-1-one
PubChem CID176707565
Molecular FormulaC30H26ClF3N6O2
Molecular Weight595.03 g/mol
Exact Mass594.18
IUPAC Name7-chloro-3-[2-(1,3-dimethyl-2-oxo-4-pyridinyl)pyrimidin-5-yl]-2-methyl-5-[(1R)-1-[[6-methyl-2-(trifluoromethyl)-3-pyridinyl]amino]ethyl]isoquinolin-1-one
SMILESCc1ccc(N[C@H](C)c2cc(Cl)cc3c(=O)n(C)c(-c4cnc(-c5ccn(C)c(=O)c5C)nc4)cc23)c(C(F)(F)F)n1
InChIInChI=1S/C30H26ClF3N6O2/c1-15-6-7-24(26(37-15)30(32,33)34)38-17(3)21-10-19(31)11-23-22(21)12-25(40(5)29(23)42)18-13-35-27(36-14-18)20-8-9-39(4)28(41)16(20)2/h6-14,17,38H,1-5H3/t17-/m1/s1
InChIKeyJBJIJTPOQCDZPA-QGZVFWFLSA-N
XLogP6.22
TPSA94.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.03
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 7-chloro-3-[2-(1,3-dimethyl-2-oxo-4-pyridinyl)pyrimidin-5-yl]-2-methyl-5-[(1R)-1-[[6-methyl-2-(trifluoromethyl)-3-pyridinyl]amino]ethyl]isoquinolin-1-one with MolForge

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Related Compounds

5-[(1R)-1-[2-(difluoromethyl)-3,4-difluoroanilino]ethyl]-7-fluoro-3-[2-(3-fluoro-1-methyl-2-oxo-4-pyridinyl)pyrimidin-5-yl]-2-methylisoquinolin-1-one
CID 176707540
7-fluoro-5-[(1R)-1-[4-fluoro-2-[(1S)-1-fluoroethyl]anilino]ethyl]-2-methyl-3-[2-(2-methylpyrimidin-5-yl)pyrimidin-5-yl]isoquinolin-1-one
CID 176707923
2,7-dimethyl-3-(1-methylsulfanylpiperidin-4-yl)oxy-5-[(1R)-1-[[6-methyl-2-(trifluoromethyl)-3-pyridinyl]amino]ethyl]isoquinolin-1-one
CID 176707731
2-[1-[2,7-dimethyl-3-(6-methyl-3-pyridinyl)-1-oxoisoquinolin-5-yl]ethylamino]benzoic acid
CID 174276768
ethane;5-[(1R)-1-[4-fluoro-2-(trifluoromethyl)anilino]ethyl]-2,7-dimethylisoquinolin-1-one;2-methyl-5-(4-methylpiperazin-1-yl)pyridazin-3-one
CID 176707876
2-(difluoromethyl)-N-[(1R)-1-[5-[2-(2,4-dimethylpyrimidin-5-yl)pyrimidin-5-yl]-9-fluoro-[1,2,4]triazolo[3,4-a]isoquinolin-7-yl]ethyl]-3,4-difluoroaniline
CID 178041082
2-[4-amino-3-(methyliminomethyl)phenyl]-8-[1-[[6-chloro-2-(trifluoromethyl)-3-pyridinyl]amino]ethyl]-3,6-dimethylchromen-4-one
CID 169268917
2-[1-[6-chloro-3-methyl-4-oxo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]quinazolin-8-yl]ethylamino]-5-fluorobenzoic acid
CID 170450478
5-[1-(2-aminosulfanylanilino)ethyl]-3-[3-fluoro-5-methanimidoyl-4-(methylamino)phenyl]-2,7-dimethylisoquinolin-1-one
CID 176708021
6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-[4-(4-methylpyrimidin-2-yl)phenyl]-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid
CID 176864792
6-chloro-3-[[(1R)-1-[3,6-dimethyl-4-oxo-2-[4-(tetrazol-1-yl)phenyl]quinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid
CID 176864219
methyl 6-chloro-3-[[(1R)-1-[2-(4,6-dimethyl-3-pyridinyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylate
CID 169154886

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-[2-(1,3-dimethyl-2-oxo-4-pyridinyl)pyrimidin-5-yl]-2-methyl-5-[(1R)-1-[[6-methyl-2-(trifluoromethyl)-3-pyridinyl]amino]ethyl]isoquinolin-1-one?
The IUPAC name of 7-chloro-3-[2-(1,3-dimethyl-2-oxo-4-pyridinyl)pyrimidin-5-yl]-2-methyl-5-[(1R)-1-[[6-methyl-2-(trifluoromethyl)-3-pyridinyl]amino]ethyl]isoquinolin-1-one (CID 176707565) is 7-chloro-3-[2-(1,3-dimethyl-2-oxo-4-pyridinyl)pyrimidin-5-yl]-2-methyl-5-[(1R)-1-[[6-methyl-2-(trifluoromethyl)-3-pyridinyl]amino]ethyl]isoquinolin-1-one.
What is the SMILES notation for 7-chloro-3-[2-(1,3-dimethyl-2-oxo-4-pyridinyl)pyrimidin-5-yl]-2-methyl-5-[(1R)-1-[[6-methyl-2-(trifluoromethyl)-3-pyridinyl]amino]ethyl]isoquinolin-1-one?
The canonical SMILES for 7-chloro-3-[2-(1,3-dimethyl-2-oxo-4-pyridinyl)pyrimidin-5-yl]-2-methyl-5-[(1R)-1-[[6-methyl-2-(trifluoromethyl)-3-pyridinyl]amino]ethyl]isoquinolin-1-one is Cc1ccc(N[C@H](C)c2cc(Cl)cc3c(=O)n(C)c(-c4cnc(-c5ccn(C)c(=O)c5C)nc4)cc23)c(C(F)(F)F)n1.
What is the InChIKey of 7-chloro-3-[2-(1,3-dimethyl-2-oxo-4-pyridinyl)pyrimidin-5-yl]-2-methyl-5-[(1R)-1-[[6-methyl-2-(trifluoromethyl)-3-pyridinyl]amino]ethyl]isoquinolin-1-one?
The InChIKey is JBJIJTPOQCDZPA-QGZVFWFLSA-N. The full InChI is InChI=1S/C30H26ClF3N6O2/c1-15-6-7-24(26(37-15)30(32,33)34)38-17(3)21-10-19(31)11-23-22(21)12-25(40(5)29(23)42)18-13-35-27(36-14-18)20-8-9-39(4)28(41)16(20)2/h6-14,17,38H,1-5H3/t17-/m1/s1.
What are the key properties of 7-chloro-3-[2-(1,3-dimethyl-2-oxo-4-pyridinyl)pyrimidin-5-yl]-2-methyl-5-[(1R)-1-[[6-methyl-2-(trifluoromethyl)-3-pyridinyl]amino]ethyl]isoquinolin-1-one?
7-chloro-3-[2-(1,3-dimethyl-2-oxo-4-pyridinyl)pyrimidin-5-yl]-2-methyl-5-[(1R)-1-[[6-methyl-2-(trifluoromethyl)-3-pyridinyl]amino]ethyl]isoquinolin-1-one has a molecular weight of 595.03 g/mol, XLogP of 6.22, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-[2-(1,3-dimethyl-2-oxo-4-pyridinyl)pyrimidin-5-yl]-2-methyl-5-[(1R)-1-[[6-methyl-2-(trifluoromethyl)-3-pyridinyl]amino]ethyl]isoquinolin-1-one is sourced from PubChem (CID 176707565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).