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

C20H23N7O2 — CID 67051493

IUPAC3-[[4-(cyclopropylamino)-2-(dicyclopropylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1CC(=Cc2cnn3c(NC4CC4)nc(NC(C4CC4)C4CC4)nc23)C(=O)N1
InChIInChI=1S/C20H23N7O2/c28-15-8-12(18(29)23-15)7-13-9-21-27-17(13)25-19(26-20(27)22-14-5-6-14)24-16(10-1-2-10)11-3-4-11/h7,9-11,14,16H,1-6,8H2,(H,23,28,29)(H2,22,24,25,26)
InChIKeyWMEPWBMUXKXHHP-UHFFFAOYSA-N
MW393.45 g/mol
LogP1.73
Rot. Bonds7

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

3-[[4-(cyclopropylamino)-2-(dicyclopropylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 67051493) has the molecular formula C20H23N7O2 and a molecular weight of 393.45 g/mol. Its IUPAC name is 3-[[4-(cyclopropylamino)-2-(dicyclopropylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[[4-(cyclopropylamino)-2-(dicyclopropylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID67051493
Molecular FormulaC20H23N7O2
Molecular Weight393.45 g/mol
Exact Mass393.19
IUPAC Name3-[[4-(cyclopropylamino)-2-(dicyclopropylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1CC(=Cc2cnn3c(NC4CC4)nc(NC(C4CC4)C4CC4)nc23)C(=O)N1
InChIInChI=1S/C20H23N7O2/c28-15-8-12(18(29)23-15)7-13-9-21-27-17(13)25-19(26-20(27)22-14-5-6-14)24-16(10-1-2-10)11-3-4-11/h7,9-11,14,16H,1-6,8H2,(H,23,28,29)(H2,22,24,25,26)
InChIKeyWMEPWBMUXKXHHP-UHFFFAOYSA-N
XLogP1.73
TPSA113.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 3-[[4-(cyclopropylamino)-2-(dicyclopropylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of 3-[[4-(cyclopropylamino)-2-(dicyclopropylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (CID 67051493) is 3-[[4-(cyclopropylamino)-2-(dicyclopropylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.
What is the SMILES notation for 3-[[4-(cyclopropylamino)-2-(dicyclopropylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for 3-[[4-(cyclopropylamino)-2-(dicyclopropylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is O=C1CC(=Cc2cnn3c(NC4CC4)nc(NC(C4CC4)C4CC4)nc23)C(=O)N1.
What is the InChIKey of 3-[[4-(cyclopropylamino)-2-(dicyclopropylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is WMEPWBMUXKXHHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7O2/c28-15-8-12(18(29)23-15)7-13-9-21-27-17(13)25-19(26-20(27)22-14-5-6-14)24-16(10-1-2-10)11-3-4-11/h7,9-11,14,16H,1-6,8H2,(H,23,28,29)(H2,22,24,25,26).
What are the key properties of 3-[[4-(cyclopropylamino)-2-(dicyclopropylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
3-[[4-(cyclopropylamino)-2-(dicyclopropylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 393.45 g/mol, XLogP of 1.73, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(cyclopropylamino)-2-(dicyclopropylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 67051493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).