(3E)-3-[[4-(cyclopropylamino)-2-[(1R)-1-pyridin-2-ylethoxy]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione

C20H19N7O3 — CID 58313805

IUPAC(3E)-3-[[4-(cyclopropylamino)-2-[(1R)-1-pyridin-2-ylethoxy]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESC[C@@H](Oc1nc(NC2CC2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1)c1ccccn1
InChIInChI=1S/C20H19N7O3/c1-11(15-4-2-3-7-21-15)30-20-25-17-13(8-12-9-16(28)24-18(12)29)10-22-27(17)19(26-20)23-14-5-6-14/h2-4,7-8,10-11,14H,5-6,9H2,1H3,(H,23,25,26)(H,24,28,29)/b12-8+/t11-/m1/s1
InChIKeyDYJOMFQMYUJFHR-OYGDSYQHSA-N
MW405.42 g/mol
LogP1.66
Rot. Bonds6

About (3E)-3-[[4-(cyclopropylamino)-2-[(1R)-1-pyridin-2-ylethoxy]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione

(3E)-3-[[4-(cyclopropylamino)-2-[(1R)-1-pyridin-2-ylethoxy]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58313805) has the molecular formula C20H19N7O3 and a molecular weight of 405.42 g/mol. Its IUPAC name is (3E)-3-[[4-(cyclopropylamino)-2-[(1R)-1-pyridin-2-ylethoxy]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-3-[[4-(cyclopropylamino)-2-[(1R)-1-pyridin-2-ylethoxy]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID58313805
Molecular FormulaC20H19N7O3
Molecular Weight405.42 g/mol
Exact Mass405.15
IUPAC Name(3E)-3-[[4-(cyclopropylamino)-2-[(1R)-1-pyridin-2-ylethoxy]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESC[C@@H](Oc1nc(NC2CC2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1)c1ccccn1
InChIInChI=1S/C20H19N7O3/c1-11(15-4-2-3-7-21-15)30-20-25-17-13(8-12-9-16(28)24-18(12)29)10-22-27(17)19(26-20)23-14-5-6-14/h2-4,7-8,10-11,14H,5-6,9H2,1H3,(H,23,25,26)(H,24,28,29)/b12-8+/t11-/m1/s1
InChIKeyDYJOMFQMYUJFHR-OYGDSYQHSA-N
XLogP1.66
TPSA123.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.42
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[4-(cyclopropylamino)-2-[(1R)-1-pyridin-2-ylethoxy]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of (3E)-3-[[4-(cyclopropylamino)-2-[(1R)-1-pyridin-2-ylethoxy]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (CID 58313805) is (3E)-3-[[4-(cyclopropylamino)-2-[(1R)-1-pyridin-2-ylethoxy]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.
What is the SMILES notation for (3E)-3-[[4-(cyclopropylamino)-2-[(1R)-1-pyridin-2-ylethoxy]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for (3E)-3-[[4-(cyclopropylamino)-2-[(1R)-1-pyridin-2-ylethoxy]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is C[C@@H](Oc1nc(NC2CC2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1)c1ccccn1.
What is the InChIKey of (3E)-3-[[4-(cyclopropylamino)-2-[(1R)-1-pyridin-2-ylethoxy]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is DYJOMFQMYUJFHR-OYGDSYQHSA-N. The full InChI is InChI=1S/C20H19N7O3/c1-11(15-4-2-3-7-21-15)30-20-25-17-13(8-12-9-16(28)24-18(12)29)10-22-27(17)19(26-20)23-14-5-6-14/h2-4,7-8,10-11,14H,5-6,9H2,1H3,(H,23,25,26)(H,24,28,29)/b12-8+/t11-/m1/s1.
What are the key properties of (3E)-3-[[4-(cyclopropylamino)-2-[(1R)-1-pyridin-2-ylethoxy]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-3-[[4-(cyclopropylamino)-2-[(1R)-1-pyridin-2-ylethoxy]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 405.42 g/mol, XLogP of 1.66, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[4-(cyclopropylamino)-2-[(1R)-1-pyridin-2-ylethoxy]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58313805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).