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

C26H30N8O3 — CID 58314448

IUPAC(3E)-3-[[4-(cyclopropylamino)-2-[4-(4-propan-2-ylpiperazin-1-yl)phenoxy]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESCC(C)N1CCN(c2ccc(Oc3nc(NC4CC4)n4ncc(/C=C5\CC(=O)NC5=O)c4n3)cc2)CC1
InChIInChI=1S/C26H30N8O3/c1-16(2)32-9-11-33(12-10-32)20-5-7-21(8-6-20)37-26-30-23-18(13-17-14-22(35)29-24(17)36)15-27-34(23)25(31-26)28-19-3-4-19/h5-8,13,15-16,19H,3-4,9-12,14H2,1-2H3,(H,28,30,31)(H,29,35,36)/b17-13+
InChIKeyFWLYLQPAVKIROE-GHRIWEEISA-N
MW502.58 g/mol
LogP2.45
Rot. Bonds7

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

(3E)-3-[[4-(cyclopropylamino)-2-[4-(4-propan-2-ylpiperazin-1-yl)phenoxy]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58314448) has the molecular formula C26H30N8O3 and a molecular weight of 502.58 g/mol. Its IUPAC name is (3E)-3-[[4-(cyclopropylamino)-2-[4-(4-propan-2-ylpiperazin-1-yl)phenoxy]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-3-[[4-(cyclopropylamino)-2-[4-(4-propan-2-ylpiperazin-1-yl)phenoxy]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID58314448
Molecular FormulaC26H30N8O3
Molecular Weight502.58 g/mol
Exact Mass502.24
IUPAC Name(3E)-3-[[4-(cyclopropylamino)-2-[4-(4-propan-2-ylpiperazin-1-yl)phenoxy]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESCC(C)N1CCN(c2ccc(Oc3nc(NC4CC4)n4ncc(/C=C5\CC(=O)NC5=O)c4n3)cc2)CC1
InChIInChI=1S/C26H30N8O3/c1-16(2)32-9-11-33(12-10-32)20-5-7-21(8-6-20)37-26-30-23-18(13-17-14-22(35)29-24(17)36)15-27-34(23)25(31-26)28-19-3-4-19/h5-8,13,15-16,19H,3-4,9-12,14H2,1-2H3,(H,28,30,31)(H,29,35,36)/b17-13+
InChIKeyFWLYLQPAVKIROE-GHRIWEEISA-N
XLogP2.45
TPSA116.99 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.58
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-[4-(4-propan-2-ylpiperazin-1-yl)phenoxy]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione with MolForge

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Related Compounds

N~7~-(4-Ethoxyphenyl)-6-Methyl-N~5~-[(3s)-Piperidin-3-Yl]pyrazolo[1,5-A]pyrimidine-5,7-Diamine
CID 49867482
(S)-4-(6-amino-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-N-(4-methoxy-2-methylphenyl)-3-methylpiperazine-1-carboxamide
CID 76282073
N-[4-({2-[(cyclopropylcarbonyl)amino]imidazo[1,2-b]pyridazin-6-yl}oxy)phenyl]-5-methyl-1-phenyl-1H-pyrazole-3-carboxamide
CID 57505462
N-[4-({2-[(cyclopropylcarbonyl)amino]imidazo[1,2-b]pyridazin-6-yl}oxy)phenyl]-1,3-dimethyl-1H-pyrazole-5-carboxamide
CID 57505509
(3R)-4-(6-Amino-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-N-(4-methoxy-2-methylphenyl)-3-methyl-1-piperazinecarboxamide
CID 76282315
1-[1-(4-Methoxyphenyl)-4-pyrazolo[3,4-d]pyrimidinyl]-4-piperidinecarboxamide
CID 661360
N-(4-methoxyphenyl)-1-(pyrazolo[1,5-a]pyrimidin-2-ylcarbonyl)-3-piperidinamine
CID 24816834
7-N-(4-ethoxyphenyl)-6-methyl-5-N-piperidin-3-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine
CID 53467419
7-N-[4-(2-methoxyethoxy)phenyl]-6-methyl-5-N-[(3S)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidine-5,7-diamine
CID 60200737
Flt3/itd-IN-1
CID 163409038
N-(4-methoxyphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 22333502
7-N-(4-ethoxyphenyl)-6-methyl-5-N-[(3R)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidine-5,7-diamine
CID 60200408

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[4-(cyclopropylamino)-2-[4-(4-propan-2-ylpiperazin-1-yl)phenoxy]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of (3E)-3-[[4-(cyclopropylamino)-2-[4-(4-propan-2-ylpiperazin-1-yl)phenoxy]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (CID 58314448) is (3E)-3-[[4-(cyclopropylamino)-2-[4-(4-propan-2-ylpiperazin-1-yl)phenoxy]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-[4-(4-propan-2-ylpiperazin-1-yl)phenoxy]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for (3E)-3-[[4-(cyclopropylamino)-2-[4-(4-propan-2-ylpiperazin-1-yl)phenoxy]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is CC(C)N1CCN(c2ccc(Oc3nc(NC4CC4)n4ncc(/C=C5\CC(=O)NC5=O)c4n3)cc2)CC1.
What is the InChIKey of (3E)-3-[[4-(cyclopropylamino)-2-[4-(4-propan-2-ylpiperazin-1-yl)phenoxy]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is FWLYLQPAVKIROE-GHRIWEEISA-N. The full InChI is InChI=1S/C26H30N8O3/c1-16(2)32-9-11-33(12-10-32)20-5-7-21(8-6-20)37-26-30-23-18(13-17-14-22(35)29-24(17)36)15-27-34(23)25(31-26)28-19-3-4-19/h5-8,13,15-16,19H,3-4,9-12,14H2,1-2H3,(H,28,30,31)(H,29,35,36)/b17-13+.
What are the key properties of (3E)-3-[[4-(cyclopropylamino)-2-[4-(4-propan-2-ylpiperazin-1-yl)phenoxy]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-3-[[4-(cyclopropylamino)-2-[4-(4-propan-2-ylpiperazin-1-yl)phenoxy]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 502.58 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[4-(cyclopropylamino)-2-[4-(4-propan-2-ylpiperazin-1-yl)phenoxy]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58314448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).