1-N,1-N-dimethyl-2-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]benzene-1,4-diamine

C23H34N8O — CID 146396569

IUPAC1-N,1-N-dimethyl-2-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]benzene-1,4-diamine
SMILESCC(C)c1cnn2c(NCc3cc(N)ccc3N(C)C)nc(OC3CCN(C)CC3)nc12
InChIInChI=1S/C23H34N8O/c1-15(2)19-14-26-31-21(19)27-23(32-18-8-10-30(5)11-9-18)28-22(31)25-13-16-12-17(24)6-7-20(16)29(3)4/h6-7,12,14-15,18H,8-11,13,24H2,1-5H3,(H,25,27,28)
InChIKeyQOPQLEDFSGXDOM-UHFFFAOYSA-N
MW438.58 g/mol
LogP2.98
Rot. Bonds7

About 1-N,1-N-dimethyl-2-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]benzene-1,4-diamine

1-N,1-N-dimethyl-2-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]benzene-1,4-diamine (PubChem CID 146396569) has the molecular formula C23H34N8O and a molecular weight of 438.58 g/mol. Its IUPAC name is 1-N,1-N-dimethyl-2-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]benzene-1,4-diamine.

Molecular Properties

Compound Name1-N,1-N-dimethyl-2-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]benzene-1,4-diamine
PubChem CID146396569
Molecular FormulaC23H34N8O
Molecular Weight438.58 g/mol
Exact Mass438.29
IUPAC Name1-N,1-N-dimethyl-2-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]benzene-1,4-diamine
SMILESCC(C)c1cnn2c(NCc3cc(N)ccc3N(C)C)nc(OC3CCN(C)CC3)nc12
InChIInChI=1S/C23H34N8O/c1-15(2)19-14-26-31-21(19)27-23(32-18-8-10-30(5)11-9-18)28-22(31)25-13-16-12-17(24)6-7-20(16)29(3)4/h6-7,12,14-15,18H,8-11,13,24H2,1-5H3,(H,25,27,28)
InChIKeyQOPQLEDFSGXDOM-UHFFFAOYSA-N
XLogP2.98
TPSA96.84 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.58
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N,1-N-dimethyl-2-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]benzene-1,4-diamine?
The IUPAC name of 1-N,1-N-dimethyl-2-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]benzene-1,4-diamine (CID 146396569) is 1-N,1-N-dimethyl-2-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]benzene-1,4-diamine.
What is the SMILES notation for 1-N,1-N-dimethyl-2-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]benzene-1,4-diamine?
The canonical SMILES for 1-N,1-N-dimethyl-2-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]benzene-1,4-diamine is CC(C)c1cnn2c(NCc3cc(N)ccc3N(C)C)nc(OC3CCN(C)CC3)nc12.
What is the InChIKey of 1-N,1-N-dimethyl-2-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]benzene-1,4-diamine?
The InChIKey is QOPQLEDFSGXDOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N8O/c1-15(2)19-14-26-31-21(19)27-23(32-18-8-10-30(5)11-9-18)28-22(31)25-13-16-12-17(24)6-7-20(16)29(3)4/h6-7,12,14-15,18H,8-11,13,24H2,1-5H3,(H,25,27,28).
What are the key properties of 1-N,1-N-dimethyl-2-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]benzene-1,4-diamine?
1-N,1-N-dimethyl-2-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]benzene-1,4-diamine has a molecular weight of 438.58 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N-dimethyl-2-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]benzene-1,4-diamine is sourced from PubChem (CID 146396569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).