N-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]-4-nitrobenzamide

C27H30N8O4 — CID 122517853

IUPACN-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]-4-nitrobenzamide
SMILESCC(C)c1cnn2c(Nc3cccc(NC(=O)c4ccc([N+](=O)[O-])cc4)c3)nc(OC3CCN(C)CC3)nc12
InChIInChI=1S/C27H30N8O4/c1-17(2)23-16-28-34-24(23)31-27(39-22-11-13-33(3)14-12-22)32-26(34)30-20-6-4-5-19(15-20)29-25(36)18-7-9-21(10-8-18)35(37)38/h4-10,15-17,22H,11-14H2,1-3H3,(H,29,36)(H,30,31,32)
InChIKeyZWAUAETULZNSTO-UHFFFAOYSA-N
MW530.59 g/mol
LogP4.62
Rot. Bonds8

About N-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]-4-nitrobenzamide

N-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]-4-nitrobenzamide (PubChem CID 122517853) has the molecular formula C27H30N8O4 and a molecular weight of 530.59 g/mol. Its IUPAC name is N-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]-4-nitrobenzamide
PubChem CID122517853
Molecular FormulaC27H30N8O4
Molecular Weight530.59 g/mol
Exact Mass530.24
IUPAC NameN-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]-4-nitrobenzamide
SMILESCC(C)c1cnn2c(Nc3cccc(NC(=O)c4ccc([N+](=O)[O-])cc4)c3)nc(OC3CCN(C)CC3)nc12
InChIInChI=1S/C27H30N8O4/c1-17(2)23-16-28-34-24(23)31-27(39-22-11-13-33(3)14-12-22)32-26(34)30-20-6-4-5-19(15-20)29-25(36)18-7-9-21(10-8-18)35(37)38/h4-10,15-17,22H,11-14H2,1-3H3,(H,29,36)(H,30,31,32)
InChIKeyZWAUAETULZNSTO-UHFFFAOYSA-N
XLogP4.62
TPSA139.82 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.59
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]-4-nitrobenzamide?
The IUPAC name of N-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]-4-nitrobenzamide (CID 122517853) is N-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]-4-nitrobenzamide.
What is the SMILES notation for N-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]-4-nitrobenzamide?
The canonical SMILES for N-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]-4-nitrobenzamide is CC(C)c1cnn2c(Nc3cccc(NC(=O)c4ccc([N+](=O)[O-])cc4)c3)nc(OC3CCN(C)CC3)nc12.
What is the InChIKey of N-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]-4-nitrobenzamide?
The InChIKey is ZWAUAETULZNSTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N8O4/c1-17(2)23-16-28-34-24(23)31-27(39-22-11-13-33(3)14-12-22)32-26(34)30-20-6-4-5-19(15-20)29-25(36)18-7-9-21(10-8-18)35(37)38/h4-10,15-17,22H,11-14H2,1-3H3,(H,29,36)(H,30,31,32).
What are the key properties of N-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]-4-nitrobenzamide?
N-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]-4-nitrobenzamide has a molecular weight of 530.59 g/mol, XLogP of 4.62, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]-4-nitrobenzamide is sourced from PubChem (CID 122517853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).