[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl] 2-(3,4-dimethoxyanilino)acetate

C25H31N7O6 — CID 135476605

IUPAC[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl] 2-(3,4-dimethoxyanilino)acetate
SMILESCCCn1c(=O)c2[nH]c(-c3cc(OC(=O)CNc4ccc(OC)c(OC)c4)nn3C)nc2n(CCC)c1=O
InChIInChI=1S/C25H31N7O6/c1-6-10-31-23-21(24(34)32(11-7-2)25(31)35)27-22(28-23)16-13-19(29-30(16)3)38-20(33)14-26-15-8-9-17(36-4)18(12-15)37-5/h8-9,12-13,26H,6-7,10-11,14H2,1-5H3,(H,27,28)
InChIKeyIVMDHVYKPFWOBS-UHFFFAOYSA-N
MW525.57 g/mol
LogP2.14
Rot. Bonds11

About [5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl] 2-(3,4-dimethoxyanilino)acetate

[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl] 2-(3,4-dimethoxyanilino)acetate (PubChem CID 135476605) has the molecular formula C25H31N7O6 and a molecular weight of 525.57 g/mol. Its IUPAC name is [5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl] 2-(3,4-dimethoxyanilino)acetate.

Molecular Properties

Compound Name[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl] 2-(3,4-dimethoxyanilino)acetate
PubChem CID135476605
Molecular FormulaC25H31N7O6
Molecular Weight525.57 g/mol
Exact Mass525.23
IUPAC Name[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl] 2-(3,4-dimethoxyanilino)acetate
SMILESCCCn1c(=O)c2[nH]c(-c3cc(OC(=O)CNc4ccc(OC)c(OC)c4)nn3C)nc2n(CCC)c1=O
InChIInChI=1S/C25H31N7O6/c1-6-10-31-23-21(24(34)32(11-7-2)25(31)35)27-22(28-23)16-13-19(29-30(16)3)38-20(33)14-26-15-8-9-17(36-4)18(12-15)37-5/h8-9,12-13,26H,6-7,10-11,14H2,1-5H3,(H,27,28)
InChIKeyIVMDHVYKPFWOBS-UHFFFAOYSA-N
XLogP2.14
TPSA147.29 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.57
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl] 2-(3,4-dimethoxyanilino)acetate?
The IUPAC name of [5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl] 2-(3,4-dimethoxyanilino)acetate (CID 135476605) is [5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl] 2-(3,4-dimethoxyanilino)acetate.
What is the SMILES notation for [5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl] 2-(3,4-dimethoxyanilino)acetate?
The canonical SMILES for [5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl] 2-(3,4-dimethoxyanilino)acetate is CCCn1c(=O)c2[nH]c(-c3cc(OC(=O)CNc4ccc(OC)c(OC)c4)nn3C)nc2n(CCC)c1=O.
What is the InChIKey of [5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl] 2-(3,4-dimethoxyanilino)acetate?
The InChIKey is IVMDHVYKPFWOBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O6/c1-6-10-31-23-21(24(34)32(11-7-2)25(31)35)27-22(28-23)16-13-19(29-30(16)3)38-20(33)14-26-15-8-9-17(36-4)18(12-15)37-5/h8-9,12-13,26H,6-7,10-11,14H2,1-5H3,(H,27,28).
What are the key properties of [5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl] 2-(3,4-dimethoxyanilino)acetate?
[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl] 2-(3,4-dimethoxyanilino)acetate has a molecular weight of 525.57 g/mol, XLogP of 2.14, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl] 2-(3,4-dimethoxyanilino)acetate is sourced from PubChem (CID 135476605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).