8-[1-methyl-3-(pyridin-4-ylmethoxy)pyrazol-5-yl]-1,3-dipropyl-7H-purine-2,6-dione

C21H25N7O3 — CID 135529361

IUPAC8-[1-methyl-3-(pyridin-4-ylmethoxy)pyrazol-5-yl]-1,3-dipropyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(-c3cc(OCc4ccncc4)nn3C)nc2n(CCC)c1=O
InChIInChI=1S/C21H25N7O3/c1-4-10-27-19-17(20(29)28(11-5-2)21(27)30)23-18(24-19)15-12-16(25-26(15)3)31-13-14-6-8-22-9-7-14/h6-9,12H,4-5,10-11,13H2,1-3H3,(H,23,24)
InChIKeyWIABFQXSQHMGDO-UHFFFAOYSA-N
MW423.48 g/mol
LogP2.08
Rot. Bonds8

About 8-[1-methyl-3-(pyridin-4-ylmethoxy)pyrazol-5-yl]-1,3-dipropyl-7H-purine-2,6-dione

8-[1-methyl-3-(pyridin-4-ylmethoxy)pyrazol-5-yl]-1,3-dipropyl-7H-purine-2,6-dione (PubChem CID 135529361) has the molecular formula C21H25N7O3 and a molecular weight of 423.48 g/mol. Its IUPAC name is 8-[1-methyl-3-(pyridin-4-ylmethoxy)pyrazol-5-yl]-1,3-dipropyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-[1-methyl-3-(pyridin-4-ylmethoxy)pyrazol-5-yl]-1,3-dipropyl-7H-purine-2,6-dione
PubChem CID135529361
Molecular FormulaC21H25N7O3
Molecular Weight423.48 g/mol
Exact Mass423.20
IUPAC Name8-[1-methyl-3-(pyridin-4-ylmethoxy)pyrazol-5-yl]-1,3-dipropyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(-c3cc(OCc4ccncc4)nn3C)nc2n(CCC)c1=O
InChIInChI=1S/C21H25N7O3/c1-4-10-27-19-17(20(29)28(11-5-2)21(27)30)23-18(24-19)15-12-16(25-26(15)3)31-13-14-6-8-22-9-7-14/h6-9,12H,4-5,10-11,13H2,1-3H3,(H,23,24)
InChIKeyWIABFQXSQHMGDO-UHFFFAOYSA-N
XLogP2.08
TPSA112.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.48
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-[1-methyl-3-(pyridin-4-ylmethoxy)pyrazol-5-yl]-1,3-dipropyl-7H-purine-2,6-dione?
The IUPAC name of 8-[1-methyl-3-(pyridin-4-ylmethoxy)pyrazol-5-yl]-1,3-dipropyl-7H-purine-2,6-dione (CID 135529361) is 8-[1-methyl-3-(pyridin-4-ylmethoxy)pyrazol-5-yl]-1,3-dipropyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-[1-methyl-3-(pyridin-4-ylmethoxy)pyrazol-5-yl]-1,3-dipropyl-7H-purine-2,6-dione?
The canonical SMILES for 8-[1-methyl-3-(pyridin-4-ylmethoxy)pyrazol-5-yl]-1,3-dipropyl-7H-purine-2,6-dione is CCCn1c(=O)c2[nH]c(-c3cc(OCc4ccncc4)nn3C)nc2n(CCC)c1=O.
What is the InChIKey of 8-[1-methyl-3-(pyridin-4-ylmethoxy)pyrazol-5-yl]-1,3-dipropyl-7H-purine-2,6-dione?
The InChIKey is WIABFQXSQHMGDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7O3/c1-4-10-27-19-17(20(29)28(11-5-2)21(27)30)23-18(24-19)15-12-16(25-26(15)3)31-13-14-6-8-22-9-7-14/h6-9,12H,4-5,10-11,13H2,1-3H3,(H,23,24).
What are the key properties of 8-[1-methyl-3-(pyridin-4-ylmethoxy)pyrazol-5-yl]-1,3-dipropyl-7H-purine-2,6-dione?
8-[1-methyl-3-(pyridin-4-ylmethoxy)pyrazol-5-yl]-1,3-dipropyl-7H-purine-2,6-dione has a molecular weight of 423.48 g/mol, XLogP of 2.08, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-methyl-3-(pyridin-4-ylmethoxy)pyrazol-5-yl]-1,3-dipropyl-7H-purine-2,6-dione is sourced from PubChem (CID 135529361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).