2-[6-[[[amino-[(Z)-2-amino-2-(6-amino-3-pyridinyl)ethenyl]amino]methylsulfanyl-methylamino]-difluoromethyl]-3-fluoro-2-(4-fluorophenyl)-4-pyridinyl]propan-2-ol

C24H27F4N7OS — CID 170611799

IUPAC2-[6-[[[amino-[(Z)-2-amino-2-(6-amino-3-pyridinyl)ethenyl]amino]methylsulfanyl-methylamino]-difluoromethyl]-3-fluoro-2-(4-fluorophenyl)-4-pyridinyl]propan-2-ol
SMILESCN(SCN(N)/C=C(\N)c1ccc(N)nc1)C(F)(F)c1cc(C(C)(C)O)c(F)c(-c2ccc(F)cc2)n1
InChIInChI=1S/C24H27F4N7OS/c1-23(2,36)17-10-19(33-22(21(17)26)14-4-7-16(25)8-5-14)24(27,28)34(3)37-13-35(31)12-18(29)15-6-9-20(30)32-11-15/h4-12,36H,13,29,31H2,1-3H3,(H2,30,32)/b18-12-
InChIKeyXETSPCYLEBUVFC-PDGQHHTCSA-N
MW537.59 g/mol
LogP3.95
Rot. Bonds9

About 2-[6-[[[amino-[(Z)-2-amino-2-(6-amino-3-pyridinyl)ethenyl]amino]methylsulfanyl-methylamino]-difluoromethyl]-3-fluoro-2-(4-fluorophenyl)-4-pyridinyl]propan-2-ol

2-[6-[[[amino-[(Z)-2-amino-2-(6-amino-3-pyridinyl)ethenyl]amino]methylsulfanyl-methylamino]-difluoromethyl]-3-fluoro-2-(4-fluorophenyl)-4-pyridinyl]propan-2-ol (PubChem CID 170611799) has the molecular formula C24H27F4N7OS and a molecular weight of 537.59 g/mol. Its IUPAC name is 2-[6-[[[amino-[(Z)-2-amino-2-(6-amino-3-pyridinyl)ethenyl]amino]methylsulfanyl-methylamino]-difluoromethyl]-3-fluoro-2-(4-fluorophenyl)-4-pyridinyl]propan-2-ol.

Molecular Properties

Compound Name2-[6-[[[amino-[(Z)-2-amino-2-(6-amino-3-pyridinyl)ethenyl]amino]methylsulfanyl-methylamino]-difluoromethyl]-3-fluoro-2-(4-fluorophenyl)-4-pyridinyl]propan-2-ol
PubChem CID170611799
Molecular FormulaC24H27F4N7OS
Molecular Weight537.59 g/mol
Exact Mass537.19
IUPAC Name2-[6-[[[amino-[(Z)-2-amino-2-(6-amino-3-pyridinyl)ethenyl]amino]methylsulfanyl-methylamino]-difluoromethyl]-3-fluoro-2-(4-fluorophenyl)-4-pyridinyl]propan-2-ol
SMILESCN(SCN(N)/C=C(\N)c1ccc(N)nc1)C(F)(F)c1cc(C(C)(C)O)c(F)c(-c2ccc(F)cc2)n1
InChIInChI=1S/C24H27F4N7OS/c1-23(2,36)17-10-19(33-22(21(17)26)14-4-7-16(25)8-5-14)24(27,28)34(3)37-13-35(31)12-18(29)15-6-9-20(30)32-11-15/h4-12,36H,13,29,31H2,1-3H3,(H2,30,32)/b18-12-
InChIKeyXETSPCYLEBUVFC-PDGQHHTCSA-N
XLogP3.95
TPSA130.55 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.59
LogP ≤ 53.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[6-[[[amino-[(Z)-2-amino-2-(6-amino-3-pyridinyl)ethenyl]amino]methylsulfanyl-methylamino]-difluoromethyl]-3-fluoro-2-(4-fluorophenyl)-4-pyridinyl]propan-2-ol with MolForge

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Related Compounds

US10450297, Example 326
CID 57584476
US10450297, Example 325
CID 57584634
1-[5-[6-[[4-(Difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]cyclobutan-1-ol
CID 119098893
2-[5-[6-[[4-(Difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]propan-2-ol
CID 119099054
4-{4-[6-(6-Trifluoromethyl-pyridin-3-ylamino)-pyridin-3-yl]-phenyl}-piperidin-4-ol
CID 66615891
1-Cyclohexyl-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]ethanol
CID 71003272
N,2-diamino-N-(2,3-difluorophenyl)-5-[4-(2-hydroxypropan-2-yl)phenyl]-N'-(methylideneamino)pyridine-3-carboximidamide
CID 89126364
(1R)-1-cyclohexyl-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]ethanol
CID 90124111
1-[3-Amino-1-[6-(2-aminopyridine-3-carboximidoyl)-5-fluoro-2-pyridinyl]piperidin-3-yl]-1-phenylethanol
CID 91260884
1-[1-[5-Fluoro-6-(pyridine-3-carboximidoyl)-2-pyridinyl]-4-methylpiperidin-3-yl]-1-phenylethanol
CID 91597634
1,1,1-Trifluoro-2-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyridin-3-yl]propan-2-ol
CID 118092549
N,N'-diamino-N-[2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-[5-(6-methyl-3-pyridinyl)-2-pyridinyl]propyl]methanimidamide
CID 137426956

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[[amino-[(Z)-2-amino-2-(6-amino-3-pyridinyl)ethenyl]amino]methylsulfanyl-methylamino]-difluoromethyl]-3-fluoro-2-(4-fluorophenyl)-4-pyridinyl]propan-2-ol?
The IUPAC name of 2-[6-[[[amino-[(Z)-2-amino-2-(6-amino-3-pyridinyl)ethenyl]amino]methylsulfanyl-methylamino]-difluoromethyl]-3-fluoro-2-(4-fluorophenyl)-4-pyridinyl]propan-2-ol (CID 170611799) is 2-[6-[[[amino-[(Z)-2-amino-2-(6-amino-3-pyridinyl)ethenyl]amino]methylsulfanyl-methylamino]-difluoromethyl]-3-fluoro-2-(4-fluorophenyl)-4-pyridinyl]propan-2-ol.
What is the SMILES notation for 2-[6-[[[amino-[(Z)-2-amino-2-(6-amino-3-pyridinyl)ethenyl]amino]methylsulfanyl-methylamino]-difluoromethyl]-3-fluoro-2-(4-fluorophenyl)-4-pyridinyl]propan-2-ol?
The canonical SMILES for 2-[6-[[[amino-[(Z)-2-amino-2-(6-amino-3-pyridinyl)ethenyl]amino]methylsulfanyl-methylamino]-difluoromethyl]-3-fluoro-2-(4-fluorophenyl)-4-pyridinyl]propan-2-ol is CN(SCN(N)/C=C(\N)c1ccc(N)nc1)C(F)(F)c1cc(C(C)(C)O)c(F)c(-c2ccc(F)cc2)n1.
What is the InChIKey of 2-[6-[[[amino-[(Z)-2-amino-2-(6-amino-3-pyridinyl)ethenyl]amino]methylsulfanyl-methylamino]-difluoromethyl]-3-fluoro-2-(4-fluorophenyl)-4-pyridinyl]propan-2-ol?
The InChIKey is XETSPCYLEBUVFC-PDGQHHTCSA-N. The full InChI is InChI=1S/C24H27F4N7OS/c1-23(2,36)17-10-19(33-22(21(17)26)14-4-7-16(25)8-5-14)24(27,28)34(3)37-13-35(31)12-18(29)15-6-9-20(30)32-11-15/h4-12,36H,13,29,31H2,1-3H3,(H2,30,32)/b18-12-.
What are the key properties of 2-[6-[[[amino-[(Z)-2-amino-2-(6-amino-3-pyridinyl)ethenyl]amino]methylsulfanyl-methylamino]-difluoromethyl]-3-fluoro-2-(4-fluorophenyl)-4-pyridinyl]propan-2-ol?
2-[6-[[[amino-[(Z)-2-amino-2-(6-amino-3-pyridinyl)ethenyl]amino]methylsulfanyl-methylamino]-difluoromethyl]-3-fluoro-2-(4-fluorophenyl)-4-pyridinyl]propan-2-ol has a molecular weight of 537.59 g/mol, XLogP of 3.95, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[[amino-[(Z)-2-amino-2-(6-amino-3-pyridinyl)ethenyl]amino]methylsulfanyl-methylamino]-difluoromethyl]-3-fluoro-2-(4-fluorophenyl)-4-pyridinyl]propan-2-ol is sourced from PubChem (CID 170611799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).