5-(1,3-benzodioxol-4-yl)-N-[2-(3H-inden-1-yl)ethyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine

C27H26N4O2 — CID 158102895

IUPAC5-(1,3-benzodioxol-4-yl)-N-[2-(3H-inden-1-yl)ethyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine
SMILESCC(C)c1cnn2c(NCCC3=CCc4ccccc43)cc(-c3cccc4c3OCO4)nc12
InChIInChI=1S/C27H26N4O2/c1-17(2)22-15-29-31-25(28-13-12-19-11-10-18-6-3-4-7-20(18)19)14-23(30-27(22)31)21-8-5-9-24-26(21)33-16-32-24/h3-9,11,14-15,17,28H,10,12-13,16H2,1-2H3
InChIKeyFPMDYIMSXKLAAO-UHFFFAOYSA-N
MW438.53 g/mol
LogP5.69
Rot. Bonds6

About 5-(1,3-benzodioxol-4-yl)-N-[2-(3H-inden-1-yl)ethyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine

5-(1,3-benzodioxol-4-yl)-N-[2-(3H-inden-1-yl)ethyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 158102895) has the molecular formula C27H26N4O2 and a molecular weight of 438.53 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-4-yl)-N-[2-(3H-inden-1-yl)ethyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name5-(1,3-benzodioxol-4-yl)-N-[2-(3H-inden-1-yl)ethyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID158102895
Molecular FormulaC27H26N4O2
Molecular Weight438.53 g/mol
Exact Mass438.21
IUPAC Name5-(1,3-benzodioxol-4-yl)-N-[2-(3H-inden-1-yl)ethyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine
SMILESCC(C)c1cnn2c(NCCC3=CCc4ccccc43)cc(-c3cccc4c3OCO4)nc12
InChIInChI=1S/C27H26N4O2/c1-17(2)22-15-29-31-25(28-13-12-19-11-10-18-6-3-4-7-20(18)19)14-23(30-27(22)31)21-8-5-9-24-26(21)33-16-32-24/h3-9,11,14-15,17,28H,10,12-13,16H2,1-2H3
InChIKeyFPMDYIMSXKLAAO-UHFFFAOYSA-N
XLogP5.69
TPSA60.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.53
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-4-yl)-N-[2-(3H-inden-1-yl)ethyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 5-(1,3-benzodioxol-4-yl)-N-[2-(3H-inden-1-yl)ethyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine (CID 158102895) is 5-(1,3-benzodioxol-4-yl)-N-[2-(3H-inden-1-yl)ethyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 5-(1,3-benzodioxol-4-yl)-N-[2-(3H-inden-1-yl)ethyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 5-(1,3-benzodioxol-4-yl)-N-[2-(3H-inden-1-yl)ethyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine is CC(C)c1cnn2c(NCCC3=CCc4ccccc43)cc(-c3cccc4c3OCO4)nc12.
What is the InChIKey of 5-(1,3-benzodioxol-4-yl)-N-[2-(3H-inden-1-yl)ethyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is FPMDYIMSXKLAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O2/c1-17(2)22-15-29-31-25(28-13-12-19-11-10-18-6-3-4-7-20(18)19)14-23(30-27(22)31)21-8-5-9-24-26(21)33-16-32-24/h3-9,11,14-15,17,28H,10,12-13,16H2,1-2H3.
What are the key properties of 5-(1,3-benzodioxol-4-yl)-N-[2-(3H-inden-1-yl)ethyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine?
5-(1,3-benzodioxol-4-yl)-N-[2-(3H-inden-1-yl)ethyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 438.53 g/mol, XLogP of 5.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-4-yl)-N-[2-(3H-inden-1-yl)ethyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 158102895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).