4-N-[[2-(1H-inden-2-yl)phenyl]methyl]-2-N-(oxan-4-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine

C29H32N6O — CID 158084458

IUPAC4-N-[[2-(1H-inden-2-yl)phenyl]methyl]-2-N-(oxan-4-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine
SMILESCC(C)c1cnn2c(NCc3ccccc3C3=Cc4ccccc4C3)nc(NC3CCOCC3)nc12
InChIInChI=1S/C29H32N6O/c1-19(2)26-18-31-35-27(26)33-28(32-24-11-13-36-14-12-24)34-29(35)30-17-22-9-5-6-10-25(22)23-15-20-7-3-4-8-21(20)16-23/h3-10,15,18-19,24H,11-14,16-17H2,1-2H3,(H2,30,32,33,34)
InChIKeyFNIMRVIPVJIBBQ-UHFFFAOYSA-N
MW480.62 g/mol
LogP5.55
Rot. Bonds7

About 4-N-[[2-(1H-inden-2-yl)phenyl]methyl]-2-N-(oxan-4-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine

4-N-[[2-(1H-inden-2-yl)phenyl]methyl]-2-N-(oxan-4-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine (PubChem CID 158084458) has the molecular formula C29H32N6O and a molecular weight of 480.62 g/mol. Its IUPAC name is 4-N-[[2-(1H-inden-2-yl)phenyl]methyl]-2-N-(oxan-4-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine.

Molecular Properties

Compound Name4-N-[[2-(1H-inden-2-yl)phenyl]methyl]-2-N-(oxan-4-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine
PubChem CID158084458
Molecular FormulaC29H32N6O
Molecular Weight480.62 g/mol
Exact Mass480.26
IUPAC Name4-N-[[2-(1H-inden-2-yl)phenyl]methyl]-2-N-(oxan-4-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine
SMILESCC(C)c1cnn2c(NCc3ccccc3C3=Cc4ccccc4C3)nc(NC3CCOCC3)nc12
InChIInChI=1S/C29H32N6O/c1-19(2)26-18-31-35-27(26)33-28(32-24-11-13-36-14-12-24)34-29(35)30-17-22-9-5-6-10-25(22)23-15-20-7-3-4-8-21(20)16-23/h3-10,15,18-19,24H,11-14,16-17H2,1-2H3,(H2,30,32,33,34)
InChIKeyFNIMRVIPVJIBBQ-UHFFFAOYSA-N
XLogP5.55
TPSA76.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.62
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-[[2-(1H-inden-2-yl)phenyl]methyl]-2-N-(oxan-4-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine?
The IUPAC name of 4-N-[[2-(1H-inden-2-yl)phenyl]methyl]-2-N-(oxan-4-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine (CID 158084458) is 4-N-[[2-(1H-inden-2-yl)phenyl]methyl]-2-N-(oxan-4-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine.
What is the SMILES notation for 4-N-[[2-(1H-inden-2-yl)phenyl]methyl]-2-N-(oxan-4-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine?
The canonical SMILES for 4-N-[[2-(1H-inden-2-yl)phenyl]methyl]-2-N-(oxan-4-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine is CC(C)c1cnn2c(NCc3ccccc3C3=Cc4ccccc4C3)nc(NC3CCOCC3)nc12.
What is the InChIKey of 4-N-[[2-(1H-inden-2-yl)phenyl]methyl]-2-N-(oxan-4-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine?
The InChIKey is FNIMRVIPVJIBBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O/c1-19(2)26-18-31-35-27(26)33-28(32-24-11-13-36-14-12-24)34-29(35)30-17-22-9-5-6-10-25(22)23-15-20-7-3-4-8-21(20)16-23/h3-10,15,18-19,24H,11-14,16-17H2,1-2H3,(H2,30,32,33,34).
What are the key properties of 4-N-[[2-(1H-inden-2-yl)phenyl]methyl]-2-N-(oxan-4-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine?
4-N-[[2-(1H-inden-2-yl)phenyl]methyl]-2-N-(oxan-4-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine has a molecular weight of 480.62 g/mol, XLogP of 5.55, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[[2-(1H-inden-2-yl)phenyl]methyl]-2-N-(oxan-4-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine is sourced from PubChem (CID 158084458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).