(2S)-2-[[amino-[[N'-[1-(2-methylmorpholin-4-yl)ethenyl]-N-(5-methyl-1H-pyrazol-3-yl)carbamimidoyl]amino]methylidene]amino]-N'-[(1E)-2-fluorobuta-1,3-dienyl]propanimidamide

C20H31FN10O — CID 173488634

IUPAC(2S)-2-[[amino-[[N'-[1-(2-methylmorpholin-4-yl)ethenyl]-N-(5-methyl-1H-pyrazol-3-yl)carbamimidoyl]amino]methylidene]amino]-N'-[(1E)-2-fluorobuta-1,3-dienyl]propanimidamide
SMILESC=C/C(F)=C\N=C(/N)[C@H](C)/N=C(\N)NC(=NC(=C)N1CCOC(C)C1)Nc1cc(C)[nH]n1
InChIInChI=1S/C20H31FN10O/c1-6-16(21)10-24-18(22)14(4)25-19(23)28-20(27-17-9-12(2)29-30-17)26-15(5)31-7-8-32-13(3)11-31/h6,9-10,13-14H,1,5,7-8,11H2,2-4H3,(H2,22,24)(H5,23,25,26,27,28,29,30)/b16-10+/t13?,14-/m0/s1
InChIKeyLWRVFEPEPDQVLU-LYIWPYLJSA-N
MW446.54 g/mol
LogP1.32
Rot. Bonds7

About (2S)-2-[[amino-[[N'-[1-(2-methylmorpholin-4-yl)ethenyl]-N-(5-methyl-1H-pyrazol-3-yl)carbamimidoyl]amino]methylidene]amino]-N'-[(1E)-2-fluorobuta-1,3-dienyl]propanimidamide

(2S)-2-[[amino-[[N'-[1-(2-methylmorpholin-4-yl)ethenyl]-N-(5-methyl-1H-pyrazol-3-yl)carbamimidoyl]amino]methylidene]amino]-N'-[(1E)-2-fluorobuta-1,3-dienyl]propanimidamide (PubChem CID 173488634) has the molecular formula C20H31FN10O and a molecular weight of 446.54 g/mol. Its IUPAC name is (2S)-2-[[amino-[[N'-[1-(2-methylmorpholin-4-yl)ethenyl]-N-(5-methyl-1H-pyrazol-3-yl)carbamimidoyl]amino]methylidene]amino]-N'-[(1E)-2-fluorobuta-1,3-dienyl]propanimidamide.

Molecular Properties

Compound Name(2S)-2-[[amino-[[N'-[1-(2-methylmorpholin-4-yl)ethenyl]-N-(5-methyl-1H-pyrazol-3-yl)carbamimidoyl]amino]methylidene]amino]-N'-[(1E)-2-fluorobuta-1,3-dienyl]propanimidamide
PubChem CID173488634
Molecular FormulaC20H31FN10O
Molecular Weight446.54 g/mol
Exact Mass446.27
IUPAC Name(2S)-2-[[amino-[[N'-[1-(2-methylmorpholin-4-yl)ethenyl]-N-(5-methyl-1H-pyrazol-3-yl)carbamimidoyl]amino]methylidene]amino]-N'-[(1E)-2-fluorobuta-1,3-dienyl]propanimidamide
SMILESC=C/C(F)=C\N=C(/N)[C@H](C)/N=C(\N)NC(=NC(=C)N1CCOC(C)C1)Nc1cc(C)[nH]n1
InChIInChI=1S/C20H31FN10O/c1-6-16(21)10-24-18(22)14(4)25-19(23)28-20(27-17-9-12(2)29-30-17)26-15(5)31-7-8-32-13(3)11-31/h6,9-10,13-14H,1,5,7-8,11H2,2-4H3,(H2,22,24)(H5,23,25,26,27,28,29,30)/b16-10+/t13?,14-/m0/s1
InChIKeyLWRVFEPEPDQVLU-LYIWPYLJSA-N
XLogP1.32
TPSA154.33 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.54
LogP ≤ 51.32
H-Bond Donors ≤ 55
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': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[amino-[[N'-[1-(2-methylmorpholin-4-yl)ethenyl]-N-(5-methyl-1H-pyrazol-3-yl)carbamimidoyl]amino]methylidene]amino]-N'-[(1E)-2-fluorobuta-1,3-dienyl]propanimidamide?
The IUPAC name of (2S)-2-[[amino-[[N'-[1-(2-methylmorpholin-4-yl)ethenyl]-N-(5-methyl-1H-pyrazol-3-yl)carbamimidoyl]amino]methylidene]amino]-N'-[(1E)-2-fluorobuta-1,3-dienyl]propanimidamide (CID 173488634) is (2S)-2-[[amino-[[N'-[1-(2-methylmorpholin-4-yl)ethenyl]-N-(5-methyl-1H-pyrazol-3-yl)carbamimidoyl]amino]methylidene]amino]-N'-[(1E)-2-fluorobuta-1,3-dienyl]propanimidamide.
What is the SMILES notation for (2S)-2-[[amino-[[N'-[1-(2-methylmorpholin-4-yl)ethenyl]-N-(5-methyl-1H-pyrazol-3-yl)carbamimidoyl]amino]methylidene]amino]-N'-[(1E)-2-fluorobuta-1,3-dienyl]propanimidamide?
The canonical SMILES for (2S)-2-[[amino-[[N'-[1-(2-methylmorpholin-4-yl)ethenyl]-N-(5-methyl-1H-pyrazol-3-yl)carbamimidoyl]amino]methylidene]amino]-N'-[(1E)-2-fluorobuta-1,3-dienyl]propanimidamide is C=C/C(F)=C\N=C(/N)[C@H](C)/N=C(\N)NC(=NC(=C)N1CCOC(C)C1)Nc1cc(C)[nH]n1.
What is the InChIKey of (2S)-2-[[amino-[[N'-[1-(2-methylmorpholin-4-yl)ethenyl]-N-(5-methyl-1H-pyrazol-3-yl)carbamimidoyl]amino]methylidene]amino]-N'-[(1E)-2-fluorobuta-1,3-dienyl]propanimidamide?
The InChIKey is LWRVFEPEPDQVLU-LYIWPYLJSA-N. The full InChI is InChI=1S/C20H31FN10O/c1-6-16(21)10-24-18(22)14(4)25-19(23)28-20(27-17-9-12(2)29-30-17)26-15(5)31-7-8-32-13(3)11-31/h6,9-10,13-14H,1,5,7-8,11H2,2-4H3,(H2,22,24)(H5,23,25,26,27,28,29,30)/b16-10+/t13?,14-/m0/s1.
What are the key properties of (2S)-2-[[amino-[[N'-[1-(2-methylmorpholin-4-yl)ethenyl]-N-(5-methyl-1H-pyrazol-3-yl)carbamimidoyl]amino]methylidene]amino]-N'-[(1E)-2-fluorobuta-1,3-dienyl]propanimidamide?
(2S)-2-[[amino-[[N'-[1-(2-methylmorpholin-4-yl)ethenyl]-N-(5-methyl-1H-pyrazol-3-yl)carbamimidoyl]amino]methylidene]amino]-N'-[(1E)-2-fluorobuta-1,3-dienyl]propanimidamide has a molecular weight of 446.54 g/mol, XLogP of 1.32, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[amino-[[N'-[1-(2-methylmorpholin-4-yl)ethenyl]-N-(5-methyl-1H-pyrazol-3-yl)carbamimidoyl]amino]methylidene]amino]-N'-[(1E)-2-fluorobuta-1,3-dienyl]propanimidamide is sourced from PubChem (CID 173488634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).