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

C20H22F2N8O — CID 171653094

IUPAC(Z)-2-amino-1-[(2S,5R)-5-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]-4-methyliminobut-2-en-1-one
SMILESC/N=C/C=C(\N)C(=O)N1C[C@H](c2nc3c4cc(F)cc(F)c4nc(N)n3n2)CC[C@@H]1C
InChIInChI=1S/C20H22F2N8O/c1-10-3-4-11(9-29(10)19(31)15(23)5-6-25-2)17-27-18-13-7-12(21)8-14(22)16(13)26-20(24)30(18)28-17/h5-8,10-11H,3-4,9,23H2,1-2H3,(H2,24,26)/b15-5-,25-6+/t10-,11+/m0/s1
InChIKeyUQCMPTTWGZRNOQ-LEUJSVNVSA-N
MW428.45 g/mol
LogP1.78
Rot. Bonds3

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

(Z)-2-amino-1-[(2S,5R)-5-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]-4-methyliminobut-2-en-1-one (PubChem CID 171653094) has the molecular formula C20H22F2N8O and a molecular weight of 428.45 g/mol. Its IUPAC name is (Z)-2-amino-1-[(2S,5R)-5-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]-4-methyliminobut-2-en-1-one.

Molecular Properties

Compound Name(Z)-2-amino-1-[(2S,5R)-5-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]-4-methyliminobut-2-en-1-one
PubChem CID171653094
Molecular FormulaC20H22F2N8O
Molecular Weight428.45 g/mol
Exact Mass428.19
IUPAC Name(Z)-2-amino-1-[(2S,5R)-5-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]-4-methyliminobut-2-en-1-one
SMILESC/N=C/C=C(\N)C(=O)N1C[C@H](c2nc3c4cc(F)cc(F)c4nc(N)n3n2)CC[C@@H]1C
InChIInChI=1S/C20H22F2N8O/c1-10-3-4-11(9-29(10)19(31)15(23)5-6-25-2)17-27-18-13-7-12(21)8-14(22)16(13)26-20(24)30(18)28-17/h5-8,10-11H,3-4,9,23H2,1-2H3,(H2,24,26)/b15-5-,25-6+/t10-,11+/m0/s1
InChIKeyUQCMPTTWGZRNOQ-LEUJSVNVSA-N
XLogP1.78
TPSA127.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.45
LogP ≤ 51.78
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'}

Analyze (Z)-2-amino-1-[(2S,5R)-5-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]-4-methyliminobut-2-en-1-one with MolForge

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Related Compounds

(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
[(2S,5R)-5-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]-(2-amino-5-fluoro-3-pyridinyl)methanone
CID 171653113
[(2S,5R)-5-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 171652376
[(2S,5R)-5-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]-(6-amino-3-pyridinyl)methanone
CID 171652358
[(2S,5R)-5-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]-(1-ethylimidazol-2-yl)methanone
CID 171652797
[(2S,5R)-5-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]-(1-pyrimidin-2-ylpyrazol-3-yl)methanone
CID 171652411
[(2S,5R)-5-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]-[5-(aminomethyl)-2-pyridinyl]methanone;difluoromethane
CID 171652870
acetylene;[(2S,5R)-5-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]-cyclopropylmethanone;3-methyl-1,2,4-oxadiazole
CID 171652658
[(2S,5R)-5-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]-[5-(2-hydroxypropan-2-yl)-4-methyl-2-pyridinyl]methanone
CID 171652858
[3-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]-(5-methylthiadiazol-4-yl)methanone
CID 171652987
(2R,3R)-3-[4-[(3R)-3-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]-3-methylpyrazol-1-yl]butan-2-ol
CID 146650750
2-[6-[3-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)cyclobutyl]-3-pyridinyl]propan-2-ol
CID 169150829

Frequently Asked Questions

What is the IUPAC name of (Z)-2-amino-1-[(2S,5R)-5-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]-4-methyliminobut-2-en-1-one?
The IUPAC name of (Z)-2-amino-1-[(2S,5R)-5-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]-4-methyliminobut-2-en-1-one (CID 171653094) is (Z)-2-amino-1-[(2S,5R)-5-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]-4-methyliminobut-2-en-1-one.
What is the SMILES notation for (Z)-2-amino-1-[(2S,5R)-5-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]-4-methyliminobut-2-en-1-one?
The canonical SMILES for (Z)-2-amino-1-[(2S,5R)-5-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]-4-methyliminobut-2-en-1-one is C/N=C/C=C(\N)C(=O)N1C[C@H](c2nc3c4cc(F)cc(F)c4nc(N)n3n2)CC[C@@H]1C.
What is the InChIKey of (Z)-2-amino-1-[(2S,5R)-5-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]-4-methyliminobut-2-en-1-one?
The InChIKey is UQCMPTTWGZRNOQ-LEUJSVNVSA-N. The full InChI is InChI=1S/C20H22F2N8O/c1-10-3-4-11(9-29(10)19(31)15(23)5-6-25-2)17-27-18-13-7-12(21)8-14(22)16(13)26-20(24)30(18)28-17/h5-8,10-11H,3-4,9,23H2,1-2H3,(H2,24,26)/b15-5-,25-6+/t10-,11+/m0/s1.
What are the key properties of (Z)-2-amino-1-[(2S,5R)-5-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]-4-methyliminobut-2-en-1-one?
(Z)-2-amino-1-[(2S,5R)-5-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]-4-methyliminobut-2-en-1-one has a molecular weight of 428.45 g/mol, XLogP of 1.78, 3 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,5R)-5-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]-4-methyliminobut-2-en-1-one is sourced from PubChem (CID 171653094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).