N-(1,3-benzodioxol-5-ylmethyl)-2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide

C19H21N5O4 — CID 3241462

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide
SMILESCC(C)(C)n1ncc2c(=O)n(CC(=O)NCc3ccc4c(c3)OCO4)cnc21
InChIInChI=1S/C19H21N5O4/c1-19(2,3)24-17-13(8-22-24)18(26)23(10-21-17)9-16(25)20-7-12-4-5-14-15(6-12)28-11-27-14/h4-6,8,10H,7,9,11H2,1-3H3,(H,20,25)
InChIKeyQCRGANJYQBDDDG-UHFFFAOYSA-N
MW383.41 g/mol
LogP1.39
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide (PubChem CID 3241462) has the molecular formula C19H21N5O4 and a molecular weight of 383.41 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide
PubChem CID3241462
Molecular FormulaC19H21N5O4
Molecular Weight383.41 g/mol
Exact Mass383.16
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide
SMILESCC(C)(C)n1ncc2c(=O)n(CC(=O)NCc3ccc4c(c3)OCO4)cnc21
InChIInChI=1S/C19H21N5O4/c1-19(2,3)24-17-13(8-22-24)18(26)23(10-21-17)9-16(25)20-7-12-4-5-14-15(6-12)28-11-27-14/h4-6,8,10H,7,9,11H2,1-3H3,(H,20,25)
InChIKeyQCRGANJYQBDDDG-UHFFFAOYSA-N
XLogP1.39
TPSA100.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.41
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide (CID 3241462) is N-(1,3-benzodioxol-5-ylmethyl)-2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide is CC(C)(C)n1ncc2c(=O)n(CC(=O)NCc3ccc4c(c3)OCO4)cnc21.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide?
The InChIKey is QCRGANJYQBDDDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O4/c1-19(2,3)24-17-13(8-22-24)18(26)23(10-21-17)9-16(25)20-7-12-4-5-14-15(6-12)28-11-27-14/h4-6,8,10H,7,9,11H2,1-3H3,(H,20,25).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide has a molecular weight of 383.41 g/mol, XLogP of 1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide is sourced from PubChem (CID 3241462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).