(Z)-2-amino-1-[(2S)-5-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]-4-ethyliminobut-2-en-1-one

C21H24F2N8O — CID 171652647

IUPAC(Z)-2-amino-1-[(2S)-5-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]-4-ethyliminobut-2-en-1-one
SMILESCC/N=C/C=C(\N)C(=O)N1CC(c2nc3c4cc(F)cc(F)c4nc(N)n3n2)CC[C@@H]1C
InChIInChI=1S/C21H24F2N8O/c1-3-26-7-6-16(24)20(32)30-10-12(5-4-11(30)2)18-28-19-14-8-13(22)9-15(23)17(14)27-21(25)31(19)29-18/h6-9,11-12H,3-5,10,24H2,1-2H3,(H2,25,27)/b16-6-,26-7+/t11-,12?/m0/s1
InChIKeyDCMJLNMYPIVSNZ-NHQZLYJWSA-N
MW442.47 g/mol
LogP2.17
Rot. Bonds4

About (Z)-2-amino-1-[(2S)-5-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]-4-ethyliminobut-2-en-1-one

(Z)-2-amino-1-[(2S)-5-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]-4-ethyliminobut-2-en-1-one (PubChem CID 171652647) has the molecular formula C21H24F2N8O and a molecular weight of 442.47 g/mol. Its IUPAC name is (Z)-2-amino-1-[(2S)-5-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]-4-ethyliminobut-2-en-1-one.

Molecular Properties

Compound Name(Z)-2-amino-1-[(2S)-5-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]-4-ethyliminobut-2-en-1-one
PubChem CID171652647
Molecular FormulaC21H24F2N8O
Molecular Weight442.47 g/mol
Exact Mass442.20
IUPAC Name(Z)-2-amino-1-[(2S)-5-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]-4-ethyliminobut-2-en-1-one
SMILESCC/N=C/C=C(\N)C(=O)N1CC(c2nc3c4cc(F)cc(F)c4nc(N)n3n2)CC[C@@H]1C
InChIInChI=1S/C21H24F2N8O/c1-3-26-7-6-16(24)20(32)30-10-12(5-4-11(30)2)18-28-19-14-8-13(22)9-15(23)17(14)27-21(25)31(19)29-18/h6-9,11-12H,3-5,10,24H2,1-2H3,(H2,25,27)/b16-6-,26-7+/t11-,12?/m0/s1
InChIKeyDCMJLNMYPIVSNZ-NHQZLYJWSA-N
XLogP2.17
TPSA127.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-amino-1-[(2S)-5-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]-4-ethyliminobut-2-en-1-one?
The IUPAC name of (Z)-2-amino-1-[(2S)-5-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]-4-ethyliminobut-2-en-1-one (CID 171652647) is (Z)-2-amino-1-[(2S)-5-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]-4-ethyliminobut-2-en-1-one.
What is the SMILES notation for (Z)-2-amino-1-[(2S)-5-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]-4-ethyliminobut-2-en-1-one?
The canonical SMILES for (Z)-2-amino-1-[(2S)-5-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]-4-ethyliminobut-2-en-1-one is CC/N=C/C=C(\N)C(=O)N1CC(c2nc3c4cc(F)cc(F)c4nc(N)n3n2)CC[C@@H]1C.
What is the InChIKey of (Z)-2-amino-1-[(2S)-5-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]-4-ethyliminobut-2-en-1-one?
The InChIKey is DCMJLNMYPIVSNZ-NHQZLYJWSA-N. The full InChI is InChI=1S/C21H24F2N8O/c1-3-26-7-6-16(24)20(32)30-10-12(5-4-11(30)2)18-28-19-14-8-13(22)9-15(23)17(14)27-21(25)31(19)29-18/h6-9,11-12H,3-5,10,24H2,1-2H3,(H2,25,27)/b16-6-,26-7+/t11-,12?/m0/s1.
What are the key properties of (Z)-2-amino-1-[(2S)-5-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]-4-ethyliminobut-2-en-1-one?
(Z)-2-amino-1-[(2S)-5-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]-4-ethyliminobut-2-en-1-one has a molecular weight of 442.47 g/mol, XLogP of 2.17, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-amino-1-[(2S)-5-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]-4-ethyliminobut-2-en-1-one is sourced from PubChem (CID 171652647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).