N-(1,3-diethoxypropan-2-yl)-8-(4-methoxy-2-methylphenyl)-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-amine

C22H31N5O3 — CID 42618175

IUPACN-(1,3-diethoxypropan-2-yl)-8-(4-methoxy-2-methylphenyl)-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-amine
SMILESCCOCC(COCC)Nc1nc(C)nc2c(-c3ccc(OC)cc3C)c(C)nn12
InChIInChI=1S/C22H31N5O3/c1-7-29-12-17(13-30-8-2)25-22-24-16(5)23-21-20(15(4)26-27(21)22)19-10-9-18(28-6)11-14(19)3/h9-11,17H,7-8,12-13H2,1-6H3,(H,23,24,25)
InChIKeyNELHKMHPHBYGTL-UHFFFAOYSA-N
MW413.52 g/mol
LogP3.58
Rot. Bonds10

About N-(1,3-diethoxypropan-2-yl)-8-(4-methoxy-2-methylphenyl)-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-amine

N-(1,3-diethoxypropan-2-yl)-8-(4-methoxy-2-methylphenyl)-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-amine (PubChem CID 42618175) has the molecular formula C22H31N5O3 and a molecular weight of 413.52 g/mol. Its IUPAC name is N-(1,3-diethoxypropan-2-yl)-8-(4-methoxy-2-methylphenyl)-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-amine.

Molecular Properties

Compound NameN-(1,3-diethoxypropan-2-yl)-8-(4-methoxy-2-methylphenyl)-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-amine
PubChem CID42618175
Molecular FormulaC22H31N5O3
Molecular Weight413.52 g/mol
Exact Mass413.24
IUPAC NameN-(1,3-diethoxypropan-2-yl)-8-(4-methoxy-2-methylphenyl)-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-amine
SMILESCCOCC(COCC)Nc1nc(C)nc2c(-c3ccc(OC)cc3C)c(C)nn12
InChIInChI=1S/C22H31N5O3/c1-7-29-12-17(13-30-8-2)25-22-24-16(5)23-21-20(15(4)26-27(21)22)19-10-9-18(28-6)11-14(19)3/h9-11,17H,7-8,12-13H2,1-6H3,(H,23,24,25)
InChIKeyNELHKMHPHBYGTL-UHFFFAOYSA-N
XLogP3.58
TPSA82.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-diethoxypropan-2-yl)-8-(4-methoxy-2-methylphenyl)-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-amine?
The IUPAC name of N-(1,3-diethoxypropan-2-yl)-8-(4-methoxy-2-methylphenyl)-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-amine (CID 42618175) is N-(1,3-diethoxypropan-2-yl)-8-(4-methoxy-2-methylphenyl)-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-amine.
What is the SMILES notation for N-(1,3-diethoxypropan-2-yl)-8-(4-methoxy-2-methylphenyl)-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-amine?
The canonical SMILES for N-(1,3-diethoxypropan-2-yl)-8-(4-methoxy-2-methylphenyl)-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-amine is CCOCC(COCC)Nc1nc(C)nc2c(-c3ccc(OC)cc3C)c(C)nn12.
What is the InChIKey of N-(1,3-diethoxypropan-2-yl)-8-(4-methoxy-2-methylphenyl)-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-amine?
The InChIKey is NELHKMHPHBYGTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O3/c1-7-29-12-17(13-30-8-2)25-22-24-16(5)23-21-20(15(4)26-27(21)22)19-10-9-18(28-6)11-14(19)3/h9-11,17H,7-8,12-13H2,1-6H3,(H,23,24,25).
What are the key properties of N-(1,3-diethoxypropan-2-yl)-8-(4-methoxy-2-methylphenyl)-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-amine?
N-(1,3-diethoxypropan-2-yl)-8-(4-methoxy-2-methylphenyl)-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-amine has a molecular weight of 413.52 g/mol, XLogP of 3.58, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-diethoxypropan-2-yl)-8-(4-methoxy-2-methylphenyl)-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-amine is sourced from PubChem (CID 42618175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).