4,4-dimethyl-6-[2-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]-2,3-dihydroisoquinolin-1-one

C21H27N5O3S — CID 169080970

IUPAC4,4-dimethyl-6-[2-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]-2,3-dihydroisoquinolin-1-one
SMILESCC1(C)CNC(=O)c2ccc(-c3ccnc(N[C@H]4CCCN(S(C)(=O)=O)C4)n3)cc21
InChIInChI=1S/C21H27N5O3S/c1-21(2)13-23-19(27)16-7-6-14(11-17(16)21)18-8-9-22-20(25-18)24-15-5-4-10-26(12-15)30(3,28)29/h6-9,11,15H,4-5,10,12-13H2,1-3H3,(H,23,27)(H,22,24,25)/t15-/m0/s1
InChIKeyBPILPZDIYRQTTE-HNNXBMFYSA-N
MW429.55 g/mol
LogP2.00
Rot. Bonds4

About 4,4-dimethyl-6-[2-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]-2,3-dihydroisoquinolin-1-one

4,4-dimethyl-6-[2-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]-2,3-dihydroisoquinolin-1-one (PubChem CID 169080970) has the molecular formula C21H27N5O3S and a molecular weight of 429.55 g/mol. Its IUPAC name is 4,4-dimethyl-6-[2-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]-2,3-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name4,4-dimethyl-6-[2-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]-2,3-dihydroisoquinolin-1-one
PubChem CID169080970
Molecular FormulaC21H27N5O3S
Molecular Weight429.55 g/mol
Exact Mass429.18
IUPAC Name4,4-dimethyl-6-[2-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]-2,3-dihydroisoquinolin-1-one
SMILESCC1(C)CNC(=O)c2ccc(-c3ccnc(N[C@H]4CCCN(S(C)(=O)=O)C4)n3)cc21
InChIInChI=1S/C21H27N5O3S/c1-21(2)13-23-19(27)16-7-6-14(11-17(16)21)18-8-9-22-20(25-18)24-15-5-4-10-26(12-15)30(3,28)29/h6-9,11,15H,4-5,10,12-13H2,1-3H3,(H,23,27)(H,22,24,25)/t15-/m0/s1
InChIKeyBPILPZDIYRQTTE-HNNXBMFYSA-N
XLogP2.00
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.55
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4,4-dimethyl-6-[2-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]-2,3-dihydroisoquinolin-1-one with MolForge

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Launch Full Analysis

Related Compounds

N-[(3S)-1-methylsulfonylpyrrolidin-3-yl]-4-naphthalen-2-ylpyrimidin-2-amine
CID 68727791
6-[5-chloro-2-(cyclohexylamino)pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one
CID 170148388
6-[2-[(4-methoxycyclohexyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one
CID 168772886
3-[[4-(4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl)pyrimidin-2-yl]amino]-N,N-dimethylbenzenesulfinamide
CID 170148308
6-[2-[2,4-difluoro-5-[(1S)-1-methylsulfanylethyl]anilino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one
CID 174104532
6-[2-[4-fluoro-3-(methylsulfinylmethyl)anilino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one
CID 170148315
2,6-dimethyl-N-(1-methylsulfonylpiperidin-3-yl)pyrimidin-4-amine
CID 47406249
N-[1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-4-(1H-imidazol-5-yl)pyrimidin-2-amine
CID 141271881
N-[(3R)-1-(3,5-dichlorophenyl)sulfonylpiperidin-3-yl]-4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-amine
CID 57463107
6-methyl-N-(1-methylsulfonylpiperidin-3-yl)-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyridin-2-amine
CID 50996941
4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]piperidine-1-sulfonamide
CID 54580034
6-[5-fluoro-2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one
CID 170542191

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-6-[2-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]-2,3-dihydroisoquinolin-1-one?
The IUPAC name of 4,4-dimethyl-6-[2-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]-2,3-dihydroisoquinolin-1-one (CID 169080970) is 4,4-dimethyl-6-[2-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]-2,3-dihydroisoquinolin-1-one.
What is the SMILES notation for 4,4-dimethyl-6-[2-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]-2,3-dihydroisoquinolin-1-one?
The canonical SMILES for 4,4-dimethyl-6-[2-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]-2,3-dihydroisoquinolin-1-one is CC1(C)CNC(=O)c2ccc(-c3ccnc(N[C@H]4CCCN(S(C)(=O)=O)C4)n3)cc21.
What is the InChIKey of 4,4-dimethyl-6-[2-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]-2,3-dihydroisoquinolin-1-one?
The InChIKey is BPILPZDIYRQTTE-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H27N5O3S/c1-21(2)13-23-19(27)16-7-6-14(11-17(16)21)18-8-9-22-20(25-18)24-15-5-4-10-26(12-15)30(3,28)29/h6-9,11,15H,4-5,10,12-13H2,1-3H3,(H,23,27)(H,22,24,25)/t15-/m0/s1.
What are the key properties of 4,4-dimethyl-6-[2-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]-2,3-dihydroisoquinolin-1-one?
4,4-dimethyl-6-[2-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]-2,3-dihydroisoquinolin-1-one has a molecular weight of 429.55 g/mol, XLogP of 2.00, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-6-[2-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]-2,3-dihydroisoquinolin-1-one is sourced from PubChem (CID 169080970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).