(3E)-3-[[4-(cyclopropylamino)-2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione

C22H23N7O3 — CID 58315153

IUPAC(3E)-3-[[4-(cyclopropylamino)-2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESCOc1ccc([C@H](C)Nc2nc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)cc1
InChIInChI=1S/C22H23N7O3/c1-12(13-3-7-17(32-2)8-4-13)24-21-27-19-15(9-14-10-18(30)26-20(14)31)11-23-29(19)22(28-21)25-16-5-6-16/h3-4,7-9,11-12,16H,5-6,10H2,1-2H3,(H,26,30,31)(H2,24,25,27,28)/b14-9+/t12-/m0/s1
InChIKeyYWEFPZQILUGFSH-IGVUGNCQSA-N
MW433.47 g/mol
LogP2.31
Rot. Bonds7

About (3E)-3-[[4-(cyclopropylamino)-2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione

(3E)-3-[[4-(cyclopropylamino)-2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58315153) has the molecular formula C22H23N7O3 and a molecular weight of 433.47 g/mol. Its IUPAC name is (3E)-3-[[4-(cyclopropylamino)-2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-3-[[4-(cyclopropylamino)-2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID58315153
Molecular FormulaC22H23N7O3
Molecular Weight433.47 g/mol
Exact Mass433.19
IUPAC Name(3E)-3-[[4-(cyclopropylamino)-2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESCOc1ccc([C@H](C)Nc2nc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)cc1
InChIInChI=1S/C22H23N7O3/c1-12(13-3-7-17(32-2)8-4-13)24-21-27-19-15(9-14-10-18(30)26-20(14)31)11-23-29(19)22(28-21)25-16-5-6-16/h3-4,7-9,11-12,16H,5-6,10H2,1-2H3,(H,26,30,31)(H2,24,25,27,28)/b14-9+/t12-/m0/s1
InChIKeyYWEFPZQILUGFSH-IGVUGNCQSA-N
XLogP2.31
TPSA122.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.47
LogP ≤ 52.31
H-Bond Donors ≤ 53
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-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]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-[[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58314828
(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-(1-pyridin-4-ylpropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58314968
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-[[4-(2-methoxyethylamino)-2-(1-phenylethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 76721979
2-[[4-(cyclopropylamino)-8-[(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]-2-phenylacetonitrile
CID 67065680
(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-[[2-(3-chloro-4-methoxyanilino)-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58314048
(3E)-3-[[4-(cyclopropylamino)-2-[methyl-[(1R)-1-phenylethyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58315105
(3E)-3-[[4-(cyclopropylamino)-2-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58314769
(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

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[4-(cyclopropylamino)-2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of (3E)-3-[[4-(cyclopropylamino)-2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (CID 58315153) is (3E)-3-[[4-(cyclopropylamino)-2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]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-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for (3E)-3-[[4-(cyclopropylamino)-2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is COc1ccc([C@H](C)Nc2nc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)cc1.
What is the InChIKey of (3E)-3-[[4-(cyclopropylamino)-2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is YWEFPZQILUGFSH-IGVUGNCQSA-N. The full InChI is InChI=1S/C22H23N7O3/c1-12(13-3-7-17(32-2)8-4-13)24-21-27-19-15(9-14-10-18(30)26-20(14)31)11-23-29(19)22(28-21)25-16-5-6-16/h3-4,7-9,11-12,16H,5-6,10H2,1-2H3,(H,26,30,31)(H2,24,25,27,28)/b14-9+/t12-/m0/s1.
What are the key properties of (3E)-3-[[4-(cyclopropylamino)-2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-3-[[4-(cyclopropylamino)-2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 433.47 g/mol, XLogP of 2.31, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[4-(cyclopropylamino)-2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58315153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).