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

C26H33N7O2 — CID 66892710

IUPAC8-[1-[[1-(4-methylphenyl)pyrrolidin-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(-c3cnn(CC4CCN(c5ccc(C)cc5)C4)c3)nc2n(CCC)c1=O
InChIInChI=1S/C26H33N7O2/c1-4-11-32-24-22(25(34)33(12-5-2)26(32)35)28-23(29-24)20-14-27-31(17-20)16-19-10-13-30(15-19)21-8-6-18(3)7-9-21/h6-9,14,17,19H,4-5,10-13,15-16H2,1-3H3,(H,28,29)
InChIKeyUABYVGWTRBAIFV-UHFFFAOYSA-N
MW475.60 g/mol
LogP3.40
Rot. Bonds8

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

8-[1-[[1-(4-methylphenyl)pyrrolidin-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione (PubChem CID 66892710) has the molecular formula C26H33N7O2 and a molecular weight of 475.60 g/mol. Its IUPAC name is 8-[1-[[1-(4-methylphenyl)pyrrolidin-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-[1-[[1-(4-methylphenyl)pyrrolidin-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione
PubChem CID66892710
Molecular FormulaC26H33N7O2
Molecular Weight475.60 g/mol
Exact Mass475.27
IUPAC Name8-[1-[[1-(4-methylphenyl)pyrrolidin-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(-c3cnn(CC4CCN(c5ccc(C)cc5)C4)c3)nc2n(CCC)c1=O
InChIInChI=1S/C26H33N7O2/c1-4-11-32-24-22(25(34)33(12-5-2)26(32)35)28-23(29-24)20-14-27-31(17-20)16-19-10-13-30(15-19)21-8-6-18(3)7-9-21/h6-9,14,17,19H,4-5,10-13,15-16H2,1-3H3,(H,28,29)
InChIKeyUABYVGWTRBAIFV-UHFFFAOYSA-N
XLogP3.40
TPSA93.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.60
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[1-[[1-(4-methylphenyl)pyrrolidin-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione?
The IUPAC name of 8-[1-[[1-(4-methylphenyl)pyrrolidin-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione (CID 66892710) is 8-[1-[[1-(4-methylphenyl)pyrrolidin-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-[1-[[1-(4-methylphenyl)pyrrolidin-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione?
The canonical SMILES for 8-[1-[[1-(4-methylphenyl)pyrrolidin-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione is CCCn1c(=O)c2[nH]c(-c3cnn(CC4CCN(c5ccc(C)cc5)C4)c3)nc2n(CCC)c1=O.
What is the InChIKey of 8-[1-[[1-(4-methylphenyl)pyrrolidin-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione?
The InChIKey is UABYVGWTRBAIFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N7O2/c1-4-11-32-24-22(25(34)33(12-5-2)26(32)35)28-23(29-24)20-14-27-31(17-20)16-19-10-13-30(15-19)21-8-6-18(3)7-9-21/h6-9,14,17,19H,4-5,10-13,15-16H2,1-3H3,(H,28,29).
What are the key properties of 8-[1-[[1-(4-methylphenyl)pyrrolidin-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione?
8-[1-[[1-(4-methylphenyl)pyrrolidin-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione has a molecular weight of 475.60 g/mol, XLogP of 3.40, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-[[1-(4-methylphenyl)pyrrolidin-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione is sourced from PubChem (CID 66892710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).