tert-butyl N-[4-[(Z)-N'-[amino-[(5-fluoro-2-pyridinyl)methyl]amino]carbamimidoyl]phenyl]sulfinyl-N-(cyanomethyl)carbamate

C20H24FN7O3S — CID 156509947

IUPACtert-butyl N-[4-[(Z)-N'-[amino-[(5-fluoro-2-pyridinyl)methyl]amino]carbamimidoyl]phenyl]sulfinyl-N-(cyanomethyl)carbamate
SMILESCC(C)(C)OC(=O)N(CC#N)S(=O)c1ccc(/C(N)=N/N(N)Cc2ccc(F)cn2)cc1
InChIInChI=1S/C20H24FN7O3S/c1-20(2,3)31-19(29)27(11-10-22)32(30)17-8-4-14(5-9-17)18(23)26-28(24)13-16-7-6-15(21)12-25-16/h4-9,12H,11,13,24H2,1-3H3,(H2,23,26)
InChIKeyDJEYYTPSWSYFGK-UHFFFAOYSA-N
MW461.52 g/mol
LogP2.00
Rot. Bonds7

About tert-butyl N-[4-[(Z)-N'-[amino-[(5-fluoro-2-pyridinyl)methyl]amino]carbamimidoyl]phenyl]sulfinyl-N-(cyanomethyl)carbamate

tert-butyl N-[4-[(Z)-N'-[amino-[(5-fluoro-2-pyridinyl)methyl]amino]carbamimidoyl]phenyl]sulfinyl-N-(cyanomethyl)carbamate (PubChem CID 156509947) has the molecular formula C20H24FN7O3S and a molecular weight of 461.52 g/mol. Its IUPAC name is tert-butyl N-[4-[(Z)-N'-[amino-[(5-fluoro-2-pyridinyl)methyl]amino]carbamimidoyl]phenyl]sulfinyl-N-(cyanomethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(Z)-N'-[amino-[(5-fluoro-2-pyridinyl)methyl]amino]carbamimidoyl]phenyl]sulfinyl-N-(cyanomethyl)carbamate
PubChem CID156509947
Molecular FormulaC20H24FN7O3S
Molecular Weight461.52 g/mol
Exact Mass461.16
IUPAC Nametert-butyl N-[4-[(Z)-N'-[amino-[(5-fluoro-2-pyridinyl)methyl]amino]carbamimidoyl]phenyl]sulfinyl-N-(cyanomethyl)carbamate
SMILESCC(C)(C)OC(=O)N(CC#N)S(=O)c1ccc(/C(N)=N/N(N)Cc2ccc(F)cn2)cc1
InChIInChI=1S/C20H24FN7O3S/c1-20(2,3)31-19(29)27(11-10-22)32(30)17-8-4-14(5-9-17)18(23)26-28(24)13-16-7-6-15(21)12-25-16/h4-9,12H,11,13,24H2,1-3H3,(H2,23,26)
InChIKeyDJEYYTPSWSYFGK-UHFFFAOYSA-N
XLogP2.00
TPSA150.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[4-[(Z)-N'-[amino-[(5-fluoro-2-pyridinyl)methyl]amino]carbamimidoyl]phenyl]sulfinyl-N-(cyanomethyl)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[(5-fluoro-2-pyridinyl)methyl]-N-methylcarbamate
CID 133059742
tert-butyl N-[[5-(N'-hydroxycarbamimidoyl)-2-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 145206858
tert-butyl N-amino-N-[5-(2-cyanoethyl)pyrazin-2-yl]carbamate
CID 174798281
N'-[amino-[(5-fluoro-2-pyridinyl)methyl]amino]-2,3-difluoro-4-(2-hydroxyethylamino)sulfanylbenzenecarboximidamide
CID 156509992
N'-[amino-[(4-fluorophenyl)methyl]amino]-4-(2,3-dihydroxypropylsulfinamoyl)benzenecarboximidamide
CID 156509948
tert-butyl N-tert-butyl-N-[[4-[N'-[(4-fluorophenyl)methoxy]carbamimidoyl]phenyl]methoxycarbonyl]carbamate
CID 91052053
tert-butyl 6-(aminomethyl)pyridine-3-carboxylate;2,2,2-trifluoroacetic acid
CID 139026838
tert-butyl N-amino-N-[3,5-bis(2-cyanoethyl)pyrazin-2-yl]carbamate
CID 174798458
tert-butyl N-[(4-bromo-5-fluoro-2-pyridinyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 134191898
tert-butyl N-[3-[1-(5-fluoro-2-pyridinyl)ethylamino]propyl]carbamate
CID 103894808
tert-butyl N-(5-acetyl-2-pyridinyl)-N-(2,2,2-trifluoroethyl)carbamate
CID 167248602
tert-butyl N-[2-[(5-fluoro-2-pyridinyl)amino]ethyl]carbamate
CID 114518182

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(Z)-N'-[amino-[(5-fluoro-2-pyridinyl)methyl]amino]carbamimidoyl]phenyl]sulfinyl-N-(cyanomethyl)carbamate?
The IUPAC name of tert-butyl N-[4-[(Z)-N'-[amino-[(5-fluoro-2-pyridinyl)methyl]amino]carbamimidoyl]phenyl]sulfinyl-N-(cyanomethyl)carbamate (CID 156509947) is tert-butyl N-[4-[(Z)-N'-[amino-[(5-fluoro-2-pyridinyl)methyl]amino]carbamimidoyl]phenyl]sulfinyl-N-(cyanomethyl)carbamate.
What is the SMILES notation for tert-butyl N-[4-[(Z)-N'-[amino-[(5-fluoro-2-pyridinyl)methyl]amino]carbamimidoyl]phenyl]sulfinyl-N-(cyanomethyl)carbamate?
The canonical SMILES for tert-butyl N-[4-[(Z)-N'-[amino-[(5-fluoro-2-pyridinyl)methyl]amino]carbamimidoyl]phenyl]sulfinyl-N-(cyanomethyl)carbamate is CC(C)(C)OC(=O)N(CC#N)S(=O)c1ccc(/C(N)=N/N(N)Cc2ccc(F)cn2)cc1.
What is the InChIKey of tert-butyl N-[4-[(Z)-N'-[amino-[(5-fluoro-2-pyridinyl)methyl]amino]carbamimidoyl]phenyl]sulfinyl-N-(cyanomethyl)carbamate?
The InChIKey is DJEYYTPSWSYFGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN7O3S/c1-20(2,3)31-19(29)27(11-10-22)32(30)17-8-4-14(5-9-17)18(23)26-28(24)13-16-7-6-15(21)12-25-16/h4-9,12H,11,13,24H2,1-3H3,(H2,23,26).
What are the key properties of tert-butyl N-[4-[(Z)-N'-[amino-[(5-fluoro-2-pyridinyl)methyl]amino]carbamimidoyl]phenyl]sulfinyl-N-(cyanomethyl)carbamate?
tert-butyl N-[4-[(Z)-N'-[amino-[(5-fluoro-2-pyridinyl)methyl]amino]carbamimidoyl]phenyl]sulfinyl-N-(cyanomethyl)carbamate has a molecular weight of 461.52 g/mol, XLogP of 2.00, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(Z)-N'-[amino-[(5-fluoro-2-pyridinyl)methyl]amino]carbamimidoyl]phenyl]sulfinyl-N-(cyanomethyl)carbamate is sourced from PubChem (CID 156509947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).