(1E)-1-[5-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-5-fluorophenyl]-6-methoxy-3H-pyridin-2-ylidene]-3-ethenyl-2-methylguanidine

C22H22ClFN6O2S — CID 163369272

IUPAC(1E)-1-[5-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-5-fluorophenyl]-6-methoxy-3H-pyridin-2-ylidene]-3-ethenyl-2-methylguanidine
SMILESC=CNC(/N=C1\CC=C(c2cc(F)cc(NSc3cc(Cl)cnc3OC)c2)C(OC)=N1)=N\C
InChIInChI=1S/C22H22ClFN6O2S/c1-5-26-22(25-2)29-19-7-6-17(20(28-19)31-3)13-8-15(24)11-16(9-13)30-33-18-10-14(23)12-27-21(18)32-4/h5-6,8-12,30H,1,7H2,2-4H3,(H,25,26)/b29-19+
InChIKeyCTAODAGOJTVBME-VUTHCHCSSA-N
MW488.98 g/mol
LogP4.95
Rot. Bonds6

About (1E)-1-[5-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-5-fluorophenyl]-6-methoxy-3H-pyridin-2-ylidene]-3-ethenyl-2-methylguanidine

(1E)-1-[5-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-5-fluorophenyl]-6-methoxy-3H-pyridin-2-ylidene]-3-ethenyl-2-methylguanidine (PubChem CID 163369272) has the molecular formula C22H22ClFN6O2S and a molecular weight of 488.98 g/mol. Its IUPAC name is (1E)-1-[5-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-5-fluorophenyl]-6-methoxy-3H-pyridin-2-ylidene]-3-ethenyl-2-methylguanidine.

Molecular Properties

Compound Name(1E)-1-[5-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-5-fluorophenyl]-6-methoxy-3H-pyridin-2-ylidene]-3-ethenyl-2-methylguanidine
PubChem CID163369272
Molecular FormulaC22H22ClFN6O2S
Molecular Weight488.98 g/mol
Exact Mass488.12
IUPAC Name(1E)-1-[5-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-5-fluorophenyl]-6-methoxy-3H-pyridin-2-ylidene]-3-ethenyl-2-methylguanidine
SMILESC=CNC(/N=C1\CC=C(c2cc(F)cc(NSc3cc(Cl)cnc3OC)c2)C(OC)=N1)=N\C
InChIInChI=1S/C22H22ClFN6O2S/c1-5-26-22(25-2)29-19-7-6-17(20(28-19)31-3)13-8-15(24)11-16(9-13)30-33-18-10-14(23)12-27-21(18)32-4/h5-6,8-12,30H,1,7H2,2-4H3,(H,25,26)/b29-19+
InChIKeyCTAODAGOJTVBME-VUTHCHCSSA-N
XLogP4.95
TPSA92.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.98
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(5-chloro-3-methyl-2-pyridinyl) N-[3-[(4S)-2-amino-4-ethyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]carbamate
CID 117651793
(5-chloro-2-pyridinyl) N-[3-[(4S)-2-amino-4-ethyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]carbamate
CID 117651796
(5-chloro-2-pyridinyl) N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]carbamate
CID 117651916
(5-chloro-3-methyl-2-pyridinyl) N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]carbamate
CID 121468457
N-[2-[(2-chloro-6-fluorophenyl)methylamino]-3-fluorophenyl]sulfanyl-6-methoxypyridin-3-amine
CID 129042404
5-chloro-N-(3-ethynyl-2,4-difluorophenyl)-2-methoxypyridine-3-sulfonamide
CID 138675864
5-chloro-N-(3-ethynyl-2-fluorophenyl)-2-methoxypyridine-3-sulfonamide
CID 138676213
N-[3-[2-(3-amino-1,2-dihydro-1,2,4-triazin-6-yl)ethynyl]-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide
CID 138718317
3-[(Z)-4-amino-3-methanimidoylbut-3-en-1-ynyl]-N-[(5-chloro-2-methoxy-3-pyridinyl)sulfanyl]-2-fluoroaniline
CID 138718350
N-[3-[(Z)-4-amino-3-methanimidoylbut-3-en-1-ynyl]-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfinamide
CID 138718504
5-[2-[3-[(5-Chloro-2-methoxy-3-pyridinyl)sulfanylamino]-2,6-difluorophenyl]ethynyl]pyrimidin-2-amine
CID 138718664
N-[(5-chloro-2-methoxy-3-pyridinyl)sulfanyl]-3-ethyl-4-fluoro-2-methylaniline
CID 156832927

Frequently Asked Questions

What is the IUPAC name of (1E)-1-[5-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-5-fluorophenyl]-6-methoxy-3H-pyridin-2-ylidene]-3-ethenyl-2-methylguanidine?
The IUPAC name of (1E)-1-[5-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-5-fluorophenyl]-6-methoxy-3H-pyridin-2-ylidene]-3-ethenyl-2-methylguanidine (CID 163369272) is (1E)-1-[5-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-5-fluorophenyl]-6-methoxy-3H-pyridin-2-ylidene]-3-ethenyl-2-methylguanidine.
What is the SMILES notation for (1E)-1-[5-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-5-fluorophenyl]-6-methoxy-3H-pyridin-2-ylidene]-3-ethenyl-2-methylguanidine?
The canonical SMILES for (1E)-1-[5-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-5-fluorophenyl]-6-methoxy-3H-pyridin-2-ylidene]-3-ethenyl-2-methylguanidine is C=CNC(/N=C1\CC=C(c2cc(F)cc(NSc3cc(Cl)cnc3OC)c2)C(OC)=N1)=N\C.
What is the InChIKey of (1E)-1-[5-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-5-fluorophenyl]-6-methoxy-3H-pyridin-2-ylidene]-3-ethenyl-2-methylguanidine?
The InChIKey is CTAODAGOJTVBME-VUTHCHCSSA-N. The full InChI is InChI=1S/C22H22ClFN6O2S/c1-5-26-22(25-2)29-19-7-6-17(20(28-19)31-3)13-8-15(24)11-16(9-13)30-33-18-10-14(23)12-27-21(18)32-4/h5-6,8-12,30H,1,7H2,2-4H3,(H,25,26)/b29-19+.
What are the key properties of (1E)-1-[5-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-5-fluorophenyl]-6-methoxy-3H-pyridin-2-ylidene]-3-ethenyl-2-methylguanidine?
(1E)-1-[5-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-5-fluorophenyl]-6-methoxy-3H-pyridin-2-ylidene]-3-ethenyl-2-methylguanidine has a molecular weight of 488.98 g/mol, XLogP of 4.95, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-[5-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-5-fluorophenyl]-6-methoxy-3H-pyridin-2-ylidene]-3-ethenyl-2-methylguanidine is sourced from PubChem (CID 163369272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).