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

C27H26N8O2 — CID 58314637

IUPAC(3E)-3-[[2-[[2-[3-(aminomethyl)phenyl]phenyl]methylamino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESNCc1cccc(-c2ccccc2CNc2nc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)c1
InChIInChI=1S/C27H26N8O2/c28-13-16-4-3-6-17(10-16)22-7-2-1-5-18(22)14-29-26-33-24-20(11-19-12-23(36)32-25(19)37)15-30-35(24)27(34-26)31-21-8-9-21/h1-7,10-11,15,21H,8-9,12-14,28H2,(H,32,36,37)(H2,29,31,33,34)/b19-11+
InChIKeyMTNUYECTUPFHOF-YBFXNURJSA-N
MW494.56 g/mol
LogP2.87
Rot. Bonds8

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

(3E)-3-[[2-[[2-[3-(aminomethyl)phenyl]phenyl]methylamino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58314637) has the molecular formula C27H26N8O2 and a molecular weight of 494.56 g/mol. Its IUPAC name is (3E)-3-[[2-[[2-[3-(aminomethyl)phenyl]phenyl]methylamino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-3-[[2-[[2-[3-(aminomethyl)phenyl]phenyl]methylamino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID58314637
Molecular FormulaC27H26N8O2
Molecular Weight494.56 g/mol
Exact Mass494.22
IUPAC Name(3E)-3-[[2-[[2-[3-(aminomethyl)phenyl]phenyl]methylamino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESNCc1cccc(-c2ccccc2CNc2nc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)c1
InChIInChI=1S/C27H26N8O2/c28-13-16-4-3-6-17(10-16)22-7-2-1-5-18(22)14-29-26-33-24-20(11-19-12-23(36)32-25(19)37)15-30-35(24)27(34-26)31-21-8-9-21/h1-7,10-11,15,21H,8-9,12-14,28H2,(H,32,36,37)(H2,29,31,33,34)/b19-11+
InChIKeyMTNUYECTUPFHOF-YBFXNURJSA-N
XLogP2.87
TPSA139.33 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.56
LogP ≤ 52.87
H-Bond Donors ≤ 54
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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Related Compounds

(3E)-3-[[2-[[2-(3-acetylphenyl)phenyl]methylamino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58314222
(3E)-3-[[4-(cyclopropylamino)-2-[[2-(dimethylamino)phenyl]methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58314226
(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-[[7-(cyclopropylamino)-5-[(2-phenylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58313705
(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-[[2-[(4-bromophenyl)methylamino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58313829
(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-(2-methylpropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58314961
(3E)-3-[[4-(cyclopropylamino)-2-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58313997
(3E)-3-[[4-(cyclopropylamino)-2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58314641
(3E)-3-[[4-(cyclopropylamino)-2-(2-pyrrolidin-1-ylethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58314327
(3E)-3-[[4-(cyclopropylamino)-2-[2-[2-(2H-pyrrol-4-yl)phenyl]ethyl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 162167084

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[2-[[2-[3-(aminomethyl)phenyl]phenyl]methylamino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of (3E)-3-[[2-[[2-[3-(aminomethyl)phenyl]phenyl]methylamino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (CID 58314637) is (3E)-3-[[2-[[2-[3-(aminomethyl)phenyl]phenyl]methylamino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.
What is the SMILES notation for (3E)-3-[[2-[[2-[3-(aminomethyl)phenyl]phenyl]methylamino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for (3E)-3-[[2-[[2-[3-(aminomethyl)phenyl]phenyl]methylamino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is NCc1cccc(-c2ccccc2CNc2nc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)c1.
What is the InChIKey of (3E)-3-[[2-[[2-[3-(aminomethyl)phenyl]phenyl]methylamino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is MTNUYECTUPFHOF-YBFXNURJSA-N. The full InChI is InChI=1S/C27H26N8O2/c28-13-16-4-3-6-17(10-16)22-7-2-1-5-18(22)14-29-26-33-24-20(11-19-12-23(36)32-25(19)37)15-30-35(24)27(34-26)31-21-8-9-21/h1-7,10-11,15,21H,8-9,12-14,28H2,(H,32,36,37)(H2,29,31,33,34)/b19-11+.
What are the key properties of (3E)-3-[[2-[[2-[3-(aminomethyl)phenyl]phenyl]methylamino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-3-[[2-[[2-[3-(aminomethyl)phenyl]phenyl]methylamino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 494.56 g/mol, XLogP of 2.87, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[2-[[2-[3-(aminomethyl)phenyl]phenyl]methylamino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58314637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).