3-ethyl-1-propyl-8-[1-(pyridin-2-ylmethyl)pyrazol-4-yl]-7H-purine-2,6-dione

C19H21N7O2 — CID 11406322

IUPAC3-ethyl-1-propyl-8-[1-(pyridin-2-ylmethyl)pyrazol-4-yl]-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(-c3cnn(Cc4ccccn4)c3)nc2n(CC)c1=O
InChIInChI=1S/C19H21N7O2/c1-3-9-26-18(27)15-17(25(4-2)19(26)28)23-16(22-15)13-10-21-24(11-13)12-14-7-5-6-8-20-14/h5-8,10-11H,3-4,9,12H2,1-2H3,(H,22,23)
InChIKeyRGSFBJFXDRCAQB-UHFFFAOYSA-N
MW379.42 g/mol
LogP1.62
Rot. Bonds6

About 3-ethyl-1-propyl-8-[1-(pyridin-2-ylmethyl)pyrazol-4-yl]-7H-purine-2,6-dione

3-ethyl-1-propyl-8-[1-(pyridin-2-ylmethyl)pyrazol-4-yl]-7H-purine-2,6-dione (PubChem CID 11406322) has the molecular formula C19H21N7O2 and a molecular weight of 379.42 g/mol. Its IUPAC name is 3-ethyl-1-propyl-8-[1-(pyridin-2-ylmethyl)pyrazol-4-yl]-7H-purine-2,6-dione.

Molecular Properties

Compound Name3-ethyl-1-propyl-8-[1-(pyridin-2-ylmethyl)pyrazol-4-yl]-7H-purine-2,6-dione
PubChem CID11406322
Molecular FormulaC19H21N7O2
Molecular Weight379.42 g/mol
Exact Mass379.18
IUPAC Name3-ethyl-1-propyl-8-[1-(pyridin-2-ylmethyl)pyrazol-4-yl]-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(-c3cnn(Cc4ccccn4)c3)nc2n(CC)c1=O
InChIInChI=1S/C19H21N7O2/c1-3-9-26-18(27)15-17(25(4-2)19(26)28)23-16(22-15)13-10-21-24(11-13)12-14-7-5-6-8-20-14/h5-8,10-11H,3-4,9,12H2,1-2H3,(H,22,23)
InChIKeyRGSFBJFXDRCAQB-UHFFFAOYSA-N
XLogP1.62
TPSA103.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-propyl-8-[1-(pyridin-2-ylmethyl)pyrazol-4-yl]-7H-purine-2,6-dione?
The IUPAC name of 3-ethyl-1-propyl-8-[1-(pyridin-2-ylmethyl)pyrazol-4-yl]-7H-purine-2,6-dione (CID 11406322) is 3-ethyl-1-propyl-8-[1-(pyridin-2-ylmethyl)pyrazol-4-yl]-7H-purine-2,6-dione.
What is the SMILES notation for 3-ethyl-1-propyl-8-[1-(pyridin-2-ylmethyl)pyrazol-4-yl]-7H-purine-2,6-dione?
The canonical SMILES for 3-ethyl-1-propyl-8-[1-(pyridin-2-ylmethyl)pyrazol-4-yl]-7H-purine-2,6-dione is CCCn1c(=O)c2[nH]c(-c3cnn(Cc4ccccn4)c3)nc2n(CC)c1=O.
What is the InChIKey of 3-ethyl-1-propyl-8-[1-(pyridin-2-ylmethyl)pyrazol-4-yl]-7H-purine-2,6-dione?
The InChIKey is RGSFBJFXDRCAQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N7O2/c1-3-9-26-18(27)15-17(25(4-2)19(26)28)23-16(22-15)13-10-21-24(11-13)12-14-7-5-6-8-20-14/h5-8,10-11H,3-4,9,12H2,1-2H3,(H,22,23).
What are the key properties of 3-ethyl-1-propyl-8-[1-(pyridin-2-ylmethyl)pyrazol-4-yl]-7H-purine-2,6-dione?
3-ethyl-1-propyl-8-[1-(pyridin-2-ylmethyl)pyrazol-4-yl]-7H-purine-2,6-dione has a molecular weight of 379.42 g/mol, XLogP of 1.62, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-propyl-8-[1-(pyridin-2-ylmethyl)pyrazol-4-yl]-7H-purine-2,6-dione is sourced from PubChem (CID 11406322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).