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

C19H17N7O3 — CID 58314265

IUPAC(3E)-3-[[4-(cyclopropylamino)-2-(pyridin-2-ylmethoxy)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)nc(OCc4ccccn4)nc23)C(=O)N1
InChIInChI=1S/C19H17N7O3/c27-15-8-11(17(28)23-15)7-12-9-21-26-16(12)24-19(25-18(26)22-13-4-5-13)29-10-14-3-1-2-6-20-14/h1-3,6-7,9,13H,4-5,8,10H2,(H,22,24,25)(H,23,27,28)/b11-7+
InChIKeyZASRZHQOBDCMPM-YRNVUSSQSA-N
MW391.39 g/mol
LogP1.10
Rot. Bonds6

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

(3E)-3-[[4-(cyclopropylamino)-2-(pyridin-2-ylmethoxy)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58314265) has the molecular formula C19H17N7O3 and a molecular weight of 391.39 g/mol. Its IUPAC name is (3E)-3-[[4-(cyclopropylamino)-2-(pyridin-2-ylmethoxy)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-3-[[4-(cyclopropylamino)-2-(pyridin-2-ylmethoxy)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID58314265
Molecular FormulaC19H17N7O3
Molecular Weight391.39 g/mol
Exact Mass391.14
IUPAC Name(3E)-3-[[4-(cyclopropylamino)-2-(pyridin-2-ylmethoxy)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)nc(OCc4ccccn4)nc23)C(=O)N1
InChIInChI=1S/C19H17N7O3/c27-15-8-11(17(28)23-15)7-12-9-21-26-16(12)24-19(25-18(26)22-13-4-5-13)29-10-14-3-1-2-6-20-14/h1-3,6-7,9,13H,4-5,8,10H2,(H,22,24,25)(H,23,27,28)/b11-7+
InChIKeyZASRZHQOBDCMPM-YRNVUSSQSA-N
XLogP1.10
TPSA123.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.39
LogP ≤ 51.10
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'}

Analyze (3E)-3-[[4-(cyclopropylamino)-2-(pyridin-2-ylmethoxy)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione with MolForge

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Related Compounds

(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
(3E)-3-[[4-(cyclopropylamino)-2-[(2-methoxyphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58314809
(3E)-3-[[4-(cyclopropylamino)-2-(3-ethynylphenoxy)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58314696
(3E)-3-[[4-(cyclopropylamino)-2-(1-phenylethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58196536
(3E)-3-[[4-(cyclopropylamino)-2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenoxy]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58314669
2-[[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]-2-phenylacetic acid
CID 58314492
3-[[2-(benzimidazol-1-yl)-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 67065660
(3E)-3-[[4-(cyclopropylamino)-2-(dimethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58196803
(3E)-3-[[4-(cyclopropylamino)-2-[(4-hydroxyphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58314470
(3E)-3-[[4-(cyclopropylamino)-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58196390
(3E)-3-[[4-(cyclopropylamino)-2-pyrrolidin-1-ylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58315131
(3E)-3-[[4-(cyclopropylamino)-2-(1-pyridin-4-ylpropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58314968

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[4-(cyclopropylamino)-2-(pyridin-2-ylmethoxy)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of (3E)-3-[[4-(cyclopropylamino)-2-(pyridin-2-ylmethoxy)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (CID 58314265) is (3E)-3-[[4-(cyclopropylamino)-2-(pyridin-2-ylmethoxy)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-(pyridin-2-ylmethoxy)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for (3E)-3-[[4-(cyclopropylamino)-2-(pyridin-2-ylmethoxy)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is O=C1C/C(=C\c2cnn3c(NC4CC4)nc(OCc4ccccn4)nc23)C(=O)N1.
What is the InChIKey of (3E)-3-[[4-(cyclopropylamino)-2-(pyridin-2-ylmethoxy)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is ZASRZHQOBDCMPM-YRNVUSSQSA-N. The full InChI is InChI=1S/C19H17N7O3/c27-15-8-11(17(28)23-15)7-12-9-21-26-16(12)24-19(25-18(26)22-13-4-5-13)29-10-14-3-1-2-6-20-14/h1-3,6-7,9,13H,4-5,8,10H2,(H,22,24,25)(H,23,27,28)/b11-7+.
What are the key properties of (3E)-3-[[4-(cyclopropylamino)-2-(pyridin-2-ylmethoxy)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-3-[[4-(cyclopropylamino)-2-(pyridin-2-ylmethoxy)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 391.39 g/mol, XLogP of 1.10, 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-(pyridin-2-ylmethoxy)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58314265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).