5-bromo-1-methyl-3-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyridin-2-one;sulfane

C19H26BrN5O2S — CID 165088577

IUPAC5-bromo-1-methyl-3-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyridin-2-one;sulfane
SMILESC[C@H]1CN(C2COC2)CCN1c1ccc(Nc2cc(Br)cn(C)c2=O)nc1.S
InChIInChI=1S/C19H24BrN5O2.H2S/c1-13-9-24(16-11-27-12-16)5-6-25(13)15-3-4-18(21-8-15)22-17-7-14(20)10-23(2)19(17)26;/h3-4,7-8,10,13,16H,5-6,9,11-12H2,1-2H3,(H,21,22);1H2/t13-;/m0./s1
InChIKeyWHUGTXMBJBUCQH-ZOWNYOTGSA-N
MW468.42 g/mol
LogP2.31
Rot. Bonds4

About 5-bromo-1-methyl-3-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyridin-2-one;sulfane

5-bromo-1-methyl-3-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyridin-2-one;sulfane (PubChem CID 165088577) has the molecular formula C19H26BrN5O2S and a molecular weight of 468.42 g/mol. Its IUPAC name is 5-bromo-1-methyl-3-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyridin-2-one;sulfane.

Molecular Properties

Compound Name5-bromo-1-methyl-3-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyridin-2-one;sulfane
PubChem CID165088577
Molecular FormulaC19H26BrN5O2S
Molecular Weight468.42 g/mol
Exact Mass467.10
IUPAC Name5-bromo-1-methyl-3-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyridin-2-one;sulfane
SMILESC[C@H]1CN(C2COC2)CCN1c1ccc(Nc2cc(Br)cn(C)c2=O)nc1.S
InChIInChI=1S/C19H24BrN5O2.H2S/c1-13-9-24(16-11-27-12-16)5-6-25(13)15-3-4-18(21-8-15)22-17-7-14(20)10-23(2)19(17)26;/h3-4,7-8,10,13,16H,5-6,9,11-12H2,1-2H3,(H,21,22);1H2/t13-;/m0./s1
InChIKeyWHUGTXMBJBUCQH-ZOWNYOTGSA-N
XLogP2.31
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.42
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1,5-dimethyl-3-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyridin-2-one
CID 157183243
5-bromo-1,6-dimethyl-3-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyridin-2-one
CID 164749391
1-methyl-3-[[5-[(2R)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one
CID 86683919
4-fluoro-2-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzaldehyde
CID 142720005
3-[[5-[(2S)-2-ethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one;sulfane
CID 164979038
5-bromo-1-methyl-3-[[5-[(3R)-3-methylpiperazin-1-yl]-2-pyridinyl]amino]pyridin-2-one
CID 86683713
5-bromo-3-[[5-(3-hydroxyazetidin-1-yl)-2-pyridinyl]amino]-1-methylpyridin-2-one
CID 58043923
5-bromo-1-methyl-3-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-2H-pyridin-2-ol
CID 129063563
5-(dihydroxyamino)-3-[[5-[(2S,5R)-2,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methylpyridin-2-one
CID 167345462
tert-butyl (2R,5S)-4-[6-[(5-bromo-1-methyl-2-oxo-3-pyridinyl)amino]-3-pyridinyl]-2,5-dimethylpiperazine-1-carboxylate
CID 86684214
10-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one;sulfane
CID 165045972
4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)pyridine-3-carbaldehyde
CID 146418706

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-methyl-3-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyridin-2-one;sulfane?
The IUPAC name of 5-bromo-1-methyl-3-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyridin-2-one;sulfane (CID 165088577) is 5-bromo-1-methyl-3-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyridin-2-one;sulfane.
What is the SMILES notation for 5-bromo-1-methyl-3-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyridin-2-one;sulfane?
The canonical SMILES for 5-bromo-1-methyl-3-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyridin-2-one;sulfane is C[C@H]1CN(C2COC2)CCN1c1ccc(Nc2cc(Br)cn(C)c2=O)nc1.S.
What is the InChIKey of 5-bromo-1-methyl-3-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyridin-2-one;sulfane?
The InChIKey is WHUGTXMBJBUCQH-ZOWNYOTGSA-N. The full InChI is InChI=1S/C19H24BrN5O2.H2S/c1-13-9-24(16-11-27-12-16)5-6-25(13)15-3-4-18(21-8-15)22-17-7-14(20)10-23(2)19(17)26;/h3-4,7-8,10,13,16H,5-6,9,11-12H2,1-2H3,(H,21,22);1H2/t13-;/m0./s1.
What are the key properties of 5-bromo-1-methyl-3-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyridin-2-one;sulfane?
5-bromo-1-methyl-3-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyridin-2-one;sulfane has a molecular weight of 468.42 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-methyl-3-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyridin-2-one;sulfane is sourced from PubChem (CID 165088577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).