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

C26H40BN5O4S — CID 164979038

IUPAC3-[[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
SMILESCC[C@H]1CN(C2COC2)CCN1c1ccc(Nc2cc(B3OC(C)(C)C(C)(C)O3)cn(C)c2=O)nc1.S
InChIInChI=1S/C26H38BN5O4.H2S/c1-7-19-15-31(21-16-34-17-21)10-11-32(19)20-8-9-23(28-13-20)29-22-12-18(14-30(6)24(22)33)27-35-25(2,3)26(4,5)36-27;/h8-9,12-14,19,21H,7,10-11,15-17H2,1-6H3,(H,28,29);1H2/t19-;/m0./s1
InChIKeyFFAZNUHNQCDAPL-FYZYNONXSA-N
MW529.52 g/mol
LogP2.24
Rot. Bonds6

About 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

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 (PubChem CID 164979038) has the molecular formula C26H40BN5O4S and a molecular weight of 529.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[[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
PubChem CID164979038
Molecular FormulaC26H40BN5O4S
Molecular Weight529.52 g/mol
Exact Mass529.29
IUPAC Name3-[[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
SMILESCC[C@H]1CN(C2COC2)CCN1c1ccc(Nc2cc(B3OC(C)(C)C(C)(C)O3)cn(C)c2=O)nc1.S
InChIInChI=1S/C26H38BN5O4.H2S/c1-7-19-15-31(21-16-34-17-21)10-11-32(19)20-8-9-23(28-13-20)29-22-12-18(14-30(6)24(22)33)27-35-25(2,3)26(4,5)36-27;/h8-9,12-14,19,21H,7,10-11,15-17H2,1-6H3,(H,28,29);1H2/t19-;/m0./s1
InChIKeyFFAZNUHNQCDAPL-FYZYNONXSA-N
XLogP2.24
TPSA81.09 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.52
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

1-methyl-3-((5-((2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl)pyridin-2-yl)amino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one
CID 86683701
5-bromo-1-methyl-3-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]pyridin-2-yl]amino]pyridin-2-one
CID 86684347
8-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-3-methyl-1H-1,7-naphthyridin-2-one
CID 122180554
1-Methyl-3-[5-(morpholine-4-carbonyl)-pyridin-2-ylamino]-5-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-1H-pyridin-2-one
CID 59216466
(4Z)-2-[1-[(2S)-5-[[5-[(2S,5R)-2,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-2,3-dihydropyridin-2-yl]ethyl]-4-(1-fluoroprop-2-enylidene)-1,6-dimethyldiazinan-3-one
CID 129021657
Tert-butyl 4-[6-[(11-methyl-10-oxo-13-propan-2-yl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-3,5,8-trien-4-yl)amino]-3-pyridinyl]piperazine-1-carboxylate
CID 155818220
N-(2-morpholin-4-yl-3-pyridinyl)-N',N'-di(propan-2-yl)oxamide
CID 166442532
N-(6-morpholin-4-yl-3-pyridinyl)-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide
CID 17495148
N-(5-morpholin-4-yl-2-pyridinyl)-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide
CID 55548905
N-[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]-2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetamide
CID 55786163
N-(2-morpholin-4-yl-3-pyridinyl)-2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetamide
CID 86834545
1-[6-(Diethylamino)-3-pyridinyl]-3-[2-(2,2-dimethylmorpholin-4-yl)ethyl]urea
CID 47093339

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@H]1CN(C2COC2)CCN1c1ccc(Nc2cc(B3OC(C)(C)C(C)(C)O3)cn(C)c2=O)nc1.S.
What is the InChIKey of 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?
The InChIKey is FFAZNUHNQCDAPL-FYZYNONXSA-N. The full InChI is InChI=1S/C26H38BN5O4.H2S/c1-7-19-15-31(21-16-34-17-21)10-11-32(19)20-8-9-23(28-13-20)29-22-12-18(14-30(6)24(22)33)27-35-25(2,3)26(4,5)36-27;/h8-9,12-14,19,21H,7,10-11,15-17H2,1-6H3,(H,28,29);1H2/t19-;/m0./s1.
What are the key properties of 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?
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 has a molecular weight of 529.52 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164979038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).