(Z)-3-amino-N'-[6-(2-fluoro-4-methylsulfinylanilino)-3-methoxy-5-methyl-4-(1-methylpyrazol-4-yl)-2-pyridinyl]but-2-enimidamide

C22H26FN7O2S — CID 176770896

IUPAC(Z)-3-amino-N'-[6-(2-fluoro-4-methylsulfinylanilino)-3-methoxy-5-methyl-4-(1-methylpyrazol-4-yl)-2-pyridinyl]but-2-enimidamide
SMILESCOc1c(/N=C(N)\C=C(\C)N)nc(Nc2ccc(S(C)=O)cc2F)c(C)c1-c1cnn(C)c1
InChIInChI=1S/C22H26FN7O2S/c1-12(24)8-18(25)28-22-20(32-4)19(14-10-26-30(3)11-14)13(2)21(29-22)27-17-7-6-15(33(5)31)9-16(17)23/h6-11H,24H2,1-5H3,(H3,25,27,28,29)/b12-8-
InChIKeySQBPTUINLIQYSV-WQLSENKSSA-N
MW471.56 g/mol
LogP3.27
Rot. Bonds7

About (Z)-3-amino-N'-[6-(2-fluoro-4-methylsulfinylanilino)-3-methoxy-5-methyl-4-(1-methylpyrazol-4-yl)-2-pyridinyl]but-2-enimidamide

(Z)-3-amino-N'-[6-(2-fluoro-4-methylsulfinylanilino)-3-methoxy-5-methyl-4-(1-methylpyrazol-4-yl)-2-pyridinyl]but-2-enimidamide (PubChem CID 176770896) has the molecular formula C22H26FN7O2S and a molecular weight of 471.56 g/mol. Its IUPAC name is (Z)-3-amino-N'-[6-(2-fluoro-4-methylsulfinylanilino)-3-methoxy-5-methyl-4-(1-methylpyrazol-4-yl)-2-pyridinyl]but-2-enimidamide.

Molecular Properties

Compound Name(Z)-3-amino-N'-[6-(2-fluoro-4-methylsulfinylanilino)-3-methoxy-5-methyl-4-(1-methylpyrazol-4-yl)-2-pyridinyl]but-2-enimidamide
PubChem CID176770896
Molecular FormulaC22H26FN7O2S
Molecular Weight471.56 g/mol
Exact Mass471.19
IUPAC Name(Z)-3-amino-N'-[6-(2-fluoro-4-methylsulfinylanilino)-3-methoxy-5-methyl-4-(1-methylpyrazol-4-yl)-2-pyridinyl]but-2-enimidamide
SMILESCOc1c(/N=C(N)\C=C(\C)N)nc(Nc2ccc(S(C)=O)cc2F)c(C)c1-c1cnn(C)c1
InChIInChI=1S/C22H26FN7O2S/c1-12(24)8-18(25)28-22-20(32-4)19(14-10-26-30(3)11-14)13(2)21(29-22)27-17-7-6-15(33(5)31)9-16(17)23/h6-11H,24H2,1-5H3,(H3,25,27,28,29)/b12-8-
InChIKeySQBPTUINLIQYSV-WQLSENKSSA-N
XLogP3.27
TPSA133.44 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-amino-N'-[6-(2-fluoro-4-methylsulfinylanilino)-3-methoxy-5-methyl-4-(1-methylpyrazol-4-yl)-2-pyridinyl]but-2-enimidamide?
The IUPAC name of (Z)-3-amino-N'-[6-(2-fluoro-4-methylsulfinylanilino)-3-methoxy-5-methyl-4-(1-methylpyrazol-4-yl)-2-pyridinyl]but-2-enimidamide (CID 176770896) is (Z)-3-amino-N'-[6-(2-fluoro-4-methylsulfinylanilino)-3-methoxy-5-methyl-4-(1-methylpyrazol-4-yl)-2-pyridinyl]but-2-enimidamide.
What is the SMILES notation for (Z)-3-amino-N'-[6-(2-fluoro-4-methylsulfinylanilino)-3-methoxy-5-methyl-4-(1-methylpyrazol-4-yl)-2-pyridinyl]but-2-enimidamide?
The canonical SMILES for (Z)-3-amino-N'-[6-(2-fluoro-4-methylsulfinylanilino)-3-methoxy-5-methyl-4-(1-methylpyrazol-4-yl)-2-pyridinyl]but-2-enimidamide is COc1c(/N=C(N)\C=C(\C)N)nc(Nc2ccc(S(C)=O)cc2F)c(C)c1-c1cnn(C)c1.
What is the InChIKey of (Z)-3-amino-N'-[6-(2-fluoro-4-methylsulfinylanilino)-3-methoxy-5-methyl-4-(1-methylpyrazol-4-yl)-2-pyridinyl]but-2-enimidamide?
The InChIKey is SQBPTUINLIQYSV-WQLSENKSSA-N. The full InChI is InChI=1S/C22H26FN7O2S/c1-12(24)8-18(25)28-22-20(32-4)19(14-10-26-30(3)11-14)13(2)21(29-22)27-17-7-6-15(33(5)31)9-16(17)23/h6-11H,24H2,1-5H3,(H3,25,27,28,29)/b12-8-.
What are the key properties of (Z)-3-amino-N'-[6-(2-fluoro-4-methylsulfinylanilino)-3-methoxy-5-methyl-4-(1-methylpyrazol-4-yl)-2-pyridinyl]but-2-enimidamide?
(Z)-3-amino-N'-[6-(2-fluoro-4-methylsulfinylanilino)-3-methoxy-5-methyl-4-(1-methylpyrazol-4-yl)-2-pyridinyl]but-2-enimidamide has a molecular weight of 471.56 g/mol, XLogP of 3.27, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-amino-N'-[6-(2-fluoro-4-methylsulfinylanilino)-3-methoxy-5-methyl-4-(1-methylpyrazol-4-yl)-2-pyridinyl]but-2-enimidamide is sourced from PubChem (CID 176770896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).