6-[[5-chloro-2-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-[3-hydroxy-3-(oxetan-3-ylamino)propyl]-1-methylquinoxaline-2,3-dione

C26H32ClF2N7O4 — CID 170736769

IUPAC6-[[5-chloro-2-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-[3-hydroxy-3-(oxetan-3-ylamino)propyl]-1-methylquinoxaline-2,3-dione
SMILESC[C@@H]1CN(c2ncc(Cl)c(Nc3ccc4c(c3)n(CCC(O)NC3COC3)c(=O)c(=O)n4C)n2)C[C@H](C)C1(F)F
InChIInChI=1S/C26H32ClF2N7O4/c1-14-10-35(11-15(2)26(14,28)29)25-30-9-18(27)22(33-25)32-16-4-5-19-20(8-16)36(24(39)23(38)34(19)3)7-6-21(37)31-17-12-40-13-17/h4-5,8-9,14-15,17,21,31,37H,6-7,10-13H2,1-3H3,(H,30,32,33)/t14-,15+,21?
InChIKeyZBGPWFJIBKYJJZ-YLQYIJTPSA-N
MW580.04 g/mol
LogP2.31
Rot. Bonds8

About 6-[[5-chloro-2-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-[3-hydroxy-3-(oxetan-3-ylamino)propyl]-1-methylquinoxaline-2,3-dione

6-[[5-chloro-2-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-[3-hydroxy-3-(oxetan-3-ylamino)propyl]-1-methylquinoxaline-2,3-dione (PubChem CID 170736769) has the molecular formula C26H32ClF2N7O4 and a molecular weight of 580.04 g/mol. Its IUPAC name is 6-[[5-chloro-2-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-[3-hydroxy-3-(oxetan-3-ylamino)propyl]-1-methylquinoxaline-2,3-dione.

Molecular Properties

Compound Name6-[[5-chloro-2-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-[3-hydroxy-3-(oxetan-3-ylamino)propyl]-1-methylquinoxaline-2,3-dione
PubChem CID170736769
Molecular FormulaC26H32ClF2N7O4
Molecular Weight580.04 g/mol
Exact Mass579.22
IUPAC Name6-[[5-chloro-2-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-[3-hydroxy-3-(oxetan-3-ylamino)propyl]-1-methylquinoxaline-2,3-dione
SMILESC[C@@H]1CN(c2ncc(Cl)c(Nc3ccc4c(c3)n(CCC(O)NC3COC3)c(=O)c(=O)n4C)n2)C[C@H](C)C1(F)F
InChIInChI=1S/C26H32ClF2N7O4/c1-14-10-35(11-15(2)26(14,28)29)25-30-9-18(27)22(33-25)32-16-4-5-19-20(8-16)36(24(39)23(38)34(19)3)7-6-21(37)31-17-12-40-13-17/h4-5,8-9,14-15,17,21,31,37H,6-7,10-13H2,1-3H3,(H,30,32,33)/t14-,15+,21?
InChIKeyZBGPWFJIBKYJJZ-YLQYIJTPSA-N
XLogP2.31
TPSA126.54 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.04
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 6-[[5-chloro-2-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-[3-hydroxy-3-(oxetan-3-ylamino)propyl]-1-methylquinoxaline-2,3-dione with MolForge

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Related Compounds

2-[7-[[5-chloro-2-[(3S,5R)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-methyl-2,3-dioxoquinoxalin-1-yl]-N-methylethanesulfonamide
CID 170736726
3-[7-[[5-chloro-2-[(3S,5R)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-methyl-2,3-dioxoquinoxalin-1-yl]-N-(1-methylazetidin-3-yl)propanamide
CID 170736745
6-[[5-chloro-2-(4,4-difluoro-3,5-dimethylpiperidin-1-yl)pyrimidin-4-yl]amino]-4-(cyclobutylmethyl)-1-methylquinoxaline-2,3-dione
CID 170736713
3-[7-[[5-chloro-2-[(3S,5R)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-methyl-2,3-dioxoquinoxalin-1-yl]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 170736755
3-[7-[[5-chloro-2-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-methyl-2,3-dioxoquinoxalin-1-yl]-N-[3-(dimethylamino)propyl]propanamide
CID 170736693
2-[6-[[5-chloro-2-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide
CID 142606275
2-[[(3S,5S)-1-[5-chloro-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrimidin-2-yl]-4,4-difluoro-5-methylpiperidin-3-yl]methyl]isoindole-1,3-dione
CID 171525961
3-[6-[[5-chloro-2-[(3S,5R)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2,3-dioxopyrido[2,3-b]pyrazin-4-yl]-N-methylpropanamide
CID 170736748
5-chloro-2-[(3S,5R)-4,4-difluoro-3-(2-hydroxyethyl)-5-methylpiperidin-1-yl]-6-[[4-[3-hydroxy-3-(methylamino)propyl]-1-methyl-2,3-dioxoquinoxalin-6-yl]amino]pyridine-3-carbonitrile
CID 174184402
6-[[5-chloro-2-[(3S,5R)-4-fluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-[2-[1-(diethyl-λ3-iodanyl)oxycyclobutyl]ethyl]-1-methylquinoxaline-2,3-dione
CID 170736705
3-[7-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-4-(oxetan-3-yl)-2,3-dioxoquinoxalin-1-yl]-N-methylpropanamide
CID 170736722
5-[[5-chloro-2-(6,6-difluoro-3-azabicyclo[3.1.1]heptan-3-yl)pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one
CID 135386954

Frequently Asked Questions

What is the IUPAC name of 6-[[5-chloro-2-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-[3-hydroxy-3-(oxetan-3-ylamino)propyl]-1-methylquinoxaline-2,3-dione?
The IUPAC name of 6-[[5-chloro-2-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-[3-hydroxy-3-(oxetan-3-ylamino)propyl]-1-methylquinoxaline-2,3-dione (CID 170736769) is 6-[[5-chloro-2-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-[3-hydroxy-3-(oxetan-3-ylamino)propyl]-1-methylquinoxaline-2,3-dione.
What is the SMILES notation for 6-[[5-chloro-2-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-[3-hydroxy-3-(oxetan-3-ylamino)propyl]-1-methylquinoxaline-2,3-dione?
The canonical SMILES for 6-[[5-chloro-2-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-[3-hydroxy-3-(oxetan-3-ylamino)propyl]-1-methylquinoxaline-2,3-dione is C[C@@H]1CN(c2ncc(Cl)c(Nc3ccc4c(c3)n(CCC(O)NC3COC3)c(=O)c(=O)n4C)n2)C[C@H](C)C1(F)F.
What is the InChIKey of 6-[[5-chloro-2-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-[3-hydroxy-3-(oxetan-3-ylamino)propyl]-1-methylquinoxaline-2,3-dione?
The InChIKey is ZBGPWFJIBKYJJZ-YLQYIJTPSA-N. The full InChI is InChI=1S/C26H32ClF2N7O4/c1-14-10-35(11-15(2)26(14,28)29)25-30-9-18(27)22(33-25)32-16-4-5-19-20(8-16)36(24(39)23(38)34(19)3)7-6-21(37)31-17-12-40-13-17/h4-5,8-9,14-15,17,21,31,37H,6-7,10-13H2,1-3H3,(H,30,32,33)/t14-,15+,21?.
What are the key properties of 6-[[5-chloro-2-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-[3-hydroxy-3-(oxetan-3-ylamino)propyl]-1-methylquinoxaline-2,3-dione?
6-[[5-chloro-2-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-[3-hydroxy-3-(oxetan-3-ylamino)propyl]-1-methylquinoxaline-2,3-dione has a molecular weight of 580.04 g/mol, XLogP of 2.31, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-chloro-2-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-[3-hydroxy-3-(oxetan-3-ylamino)propyl]-1-methylquinoxaline-2,3-dione is sourced from PubChem (CID 170736769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).