3-(6-amino-1-methylindazol-3-yl)piperidine-2,6-dione;5-[[5-chloro-2-(3,3-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3H-indol-2-one

C31H32ClF2N9O3 — CID 176947848

IUPAC3-(6-amino-1-methylindazol-3-yl)piperidine-2,6-dione;5-[[5-chloro-2-(3,3-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3H-indol-2-one
SMILESCN1C(=O)Cc2cc(Nc3nc(N4CCCC(F)(F)C4)ncc3Cl)ccc21.Cn1nc(C2CCC(=O)NC2=O)c2ccc(N)cc21
InChIInChI=1S/C18H18ClF2N5O.C13H14N4O2/c1-25-14-4-3-12(7-11(14)8-15(25)27)23-16-13(19)9-22-17(24-16)26-6-2-5-18(20,21)10-26;1-17-10-6-7(14)2-3-8(10)12(16-17)9-4-5-11(18)15-13(9)19/h3-4,7,9H,2,5-6,8,10H2,1H3,(H,22,23,24);2-3,6,9H,4-5,14H2,1H3,(H,15,18,19)
InChIKeyMYYVHUYKFHYJFF-UHFFFAOYSA-N
MW652.11 g/mol
LogP4.30
Rot. Bonds4

About 3-(6-amino-1-methylindazol-3-yl)piperidine-2,6-dione;5-[[5-chloro-2-(3,3-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3H-indol-2-one

3-(6-amino-1-methylindazol-3-yl)piperidine-2,6-dione;5-[[5-chloro-2-(3,3-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3H-indol-2-one (PubChem CID 176947848) has the molecular formula C31H32ClF2N9O3 and a molecular weight of 652.11 g/mol. Its IUPAC name is 3-(6-amino-1-methylindazol-3-yl)piperidine-2,6-dione;5-[[5-chloro-2-(3,3-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3H-indol-2-one.

Molecular Properties

Compound Name3-(6-amino-1-methylindazol-3-yl)piperidine-2,6-dione;5-[[5-chloro-2-(3,3-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3H-indol-2-one
PubChem CID176947848
Molecular FormulaC31H32ClF2N9O3
Molecular Weight652.11 g/mol
Exact Mass651.23
IUPAC Name3-(6-amino-1-methylindazol-3-yl)piperidine-2,6-dione;5-[[5-chloro-2-(3,3-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3H-indol-2-one
SMILESCN1C(=O)Cc2cc(Nc3nc(N4CCCC(F)(F)C4)ncc3Cl)ccc21.Cn1nc(C2CCC(=O)NC2=O)c2ccc(N)cc21
InChIInChI=1S/C18H18ClF2N5O.C13H14N4O2/c1-25-14-4-3-12(7-11(14)8-15(25)27)23-16-13(19)9-22-17(24-16)26-6-2-5-18(20,21)10-26;1-17-10-6-7(14)2-3-8(10)12(16-17)9-4-5-11(18)15-13(9)19/h3-4,7,9H,2,5-6,8,10H2,1H3,(H,22,23,24);2-3,6,9H,4-5,14H2,1H3,(H,15,18,19)
InChIKeyMYYVHUYKFHYJFF-UHFFFAOYSA-N
XLogP4.30
TPSA151.37 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.11
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-(6-amino-1-methylindazol-3-yl)piperidine-2,6-dione;5-[[5-chloro-2-(3,3-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3H-indol-2-one with MolForge

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Related Compounds

3-[6-[4-[5-chloro-4-[(1-methyl-2-oxo-3H-indol-5-yl)amino]pyrimidin-2-yl]-2-oxopiperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
CID 169265743
3-(6-amino-1-methylindazol-3-yl)piperidine-2,6-dione;5-[[5-chloro-2-(3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3H-pyrrolo[2,3-b]pyridin-2-one
CID 169265875
3-[6-[[1-[5-chloro-4-[(1-methyl-2-oxo-3H-indol-5-yl)amino]pyrimidin-2-yl]piperidin-4-yl]amino]-1-methylpyrazolo[3,4-b]pyridin-3-yl]piperidine-2,6-dione
CID 176947823
3-[6-[[(2R)-1-[5-chloro-4-[(1-methyl-2-oxo-3H-indol-5-yl)amino]pyrimidin-2-yl]-2-methylpiperidin-4-yl]-methylamino]-1-methylindazol-3-yl]piperidine-2,6-dione
CID 176947824
3-[6-[(2S,6R)-4-[5-chloro-4-[(1-methyl-2-oxo-3H-indol-5-yl)amino]pyrimidin-2-yl]-2-ethynyl-6-methylpiperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
CID 176947843
3-[6-[[1-[5-chloro-4-[[1-(2-fluoro-2-methylpropyl)-2-oxo-3H-indol-5-yl]amino]pyrimidin-2-yl]piperidin-4-yl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione
CID 176947872
(3R)-3-[6-[[(4R)-1-[5-chloro-4-[(7-fluoro-1-methyl-2-oxo-3H-indol-5-yl)amino]pyrimidin-2-yl]-3-methylidenepiperidin-4-yl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione
CID 169265874
3-[6-[[(3R,4R)-1-[5-chloro-4-[(1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-5-yl)amino]pyrimidin-2-yl]-3-methylpiperidin-4-yl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione
CID 169265660
3-[6-[[(3R,4R)-1-[5-chloro-4-[[2-oxo-1-(4,4,4-trifluorobutyl)-3H-indol-5-yl]amino]pyrimidin-2-yl]-3-methylpiperidin-4-yl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione
CID 170677186
3-[6-[[1-[5-chloro-4-[[1-(3-hydroxy-3-methylbutyl)-2-oxo-3H-indol-6-yl]amino]pyrimidin-2-yl]piperidin-4-yl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione
CID 169265794
3-[6-[[1-[5-chloro-4-[[1-(3-hydroxy-3-methylbutyl)-2-oxo-3H-indol-6-yl]amino]pyrimidin-2-yl]piperidin-4-yl]-methylamino]-1-methylindazol-3-yl]piperidine-2,6-dione
CID 169265827
3-[6-[7-[4-[(3-but-3-enyl-1-methyl-2-methylidenequinolin-6-yl)amino]-5-chloropyrimidin-2-yl]-2,7-diazaspiro[4.5]decan-2-yl]-1-methylindazol-3-yl]-6-methylidenepiperidin-2-one
CID 174291506

Frequently Asked Questions

What is the IUPAC name of 3-(6-amino-1-methylindazol-3-yl)piperidine-2,6-dione;5-[[5-chloro-2-(3,3-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3H-indol-2-one?
The IUPAC name of 3-(6-amino-1-methylindazol-3-yl)piperidine-2,6-dione;5-[[5-chloro-2-(3,3-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3H-indol-2-one (CID 176947848) is 3-(6-amino-1-methylindazol-3-yl)piperidine-2,6-dione;5-[[5-chloro-2-(3,3-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3H-indol-2-one.
What is the SMILES notation for 3-(6-amino-1-methylindazol-3-yl)piperidine-2,6-dione;5-[[5-chloro-2-(3,3-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3H-indol-2-one?
The canonical SMILES for 3-(6-amino-1-methylindazol-3-yl)piperidine-2,6-dione;5-[[5-chloro-2-(3,3-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3H-indol-2-one is CN1C(=O)Cc2cc(Nc3nc(N4CCCC(F)(F)C4)ncc3Cl)ccc21.Cn1nc(C2CCC(=O)NC2=O)c2ccc(N)cc21.
What is the InChIKey of 3-(6-amino-1-methylindazol-3-yl)piperidine-2,6-dione;5-[[5-chloro-2-(3,3-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3H-indol-2-one?
The InChIKey is MYYVHUYKFHYJFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClF2N5O.C13H14N4O2/c1-25-14-4-3-12(7-11(14)8-15(25)27)23-16-13(19)9-22-17(24-16)26-6-2-5-18(20,21)10-26;1-17-10-6-7(14)2-3-8(10)12(16-17)9-4-5-11(18)15-13(9)19/h3-4,7,9H,2,5-6,8,10H2,1H3,(H,22,23,24);2-3,6,9H,4-5,14H2,1H3,(H,15,18,19).
What are the key properties of 3-(6-amino-1-methylindazol-3-yl)piperidine-2,6-dione;5-[[5-chloro-2-(3,3-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3H-indol-2-one?
3-(6-amino-1-methylindazol-3-yl)piperidine-2,6-dione;5-[[5-chloro-2-(3,3-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3H-indol-2-one has a molecular weight of 652.11 g/mol, XLogP of 4.30, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-amino-1-methylindazol-3-yl)piperidine-2,6-dione;5-[[5-chloro-2-(3,3-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3H-indol-2-one is sourced from PubChem (CID 176947848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).