8-[6-[1-(4-fluorophenyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione

C26H29FN6O3 — CID 69031030

IUPAC8-[6-[1-(4-fluorophenyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(-c3ccc(OC4CCN(c5ccc(F)cc5)C4)nc3)nc2n(CCC)c1=O
InChIInChI=1S/C26H29FN6O3/c1-3-12-32-24-22(25(34)33(13-4-2)26(32)35)29-23(30-24)17-5-10-21(28-15-17)36-20-11-14-31(16-20)19-8-6-18(27)7-9-19/h5-10,15,20H,3-4,11-14,16H2,1-2H3,(H,29,30)
InChIKeyXCDMROCIRYQHCW-UHFFFAOYSA-N
MW492.56 g/mol
LogP3.57
Rot. Bonds8

About 8-[6-[1-(4-fluorophenyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione

8-[6-[1-(4-fluorophenyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione (PubChem CID 69031030) has the molecular formula C26H29FN6O3 and a molecular weight of 492.56 g/mol. Its IUPAC name is 8-[6-[1-(4-fluorophenyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-[6-[1-(4-fluorophenyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione
PubChem CID69031030
Molecular FormulaC26H29FN6O3
Molecular Weight492.56 g/mol
Exact Mass492.23
IUPAC Name8-[6-[1-(4-fluorophenyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(-c3ccc(OC4CCN(c5ccc(F)cc5)C4)nc3)nc2n(CCC)c1=O
InChIInChI=1S/C26H29FN6O3/c1-3-12-32-24-22(25(34)33(13-4-2)26(32)35)29-23(30-24)17-5-10-21(28-15-17)36-20-11-14-31(16-20)19-8-6-18(27)7-9-19/h5-10,15,20H,3-4,11-14,16H2,1-2H3,(H,29,30)
InChIKeyXCDMROCIRYQHCW-UHFFFAOYSA-N
XLogP3.57
TPSA98.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.56
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 8-[6-[1-(4-fluorophenyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-[6-[[1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]methoxy]-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione
CID 69031242
8-[6-(cyclopentylamino)-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione
CID 67054307
8-[1-[[1-(4-methylphenyl)pyrrolidin-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione
CID 66892710
8-[6-(cyclopropylmethylamino)-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione
CID 59648315
8-[6-(methylamino)-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione
CID 67054391
8-(4-iodophenyl)-1,3-dipropyl-7H-purine-2,6-dione
CID 11123022
methyl 2-[[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-2-pyridinyl]amino]acetate
CID 67054417
8-[6-(2,2-dimethoxyethylamino)-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione
CID 67054373
N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-(cyclopropylmethyl)-4-fluorobenzamide
CID 42641950
8-[4-[2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]ethoxy]phenyl]-1,3-dipropyl-7H-purine-2,6-dione
CID 67302253
8-[4-[(4-fluorophenyl)-(5-oxopyrrolidin-3-yl)methoxy]phenyl]-1,3-dipropyl-7H-purine-2,6-dione
CID 66892028
8-[6-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione
CID 87867869

Frequently Asked Questions

What is the IUPAC name of 8-[6-[1-(4-fluorophenyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione?
The IUPAC name of 8-[6-[1-(4-fluorophenyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione (CID 69031030) is 8-[6-[1-(4-fluorophenyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-[6-[1-(4-fluorophenyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione?
The canonical SMILES for 8-[6-[1-(4-fluorophenyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione is CCCn1c(=O)c2[nH]c(-c3ccc(OC4CCN(c5ccc(F)cc5)C4)nc3)nc2n(CCC)c1=O.
What is the InChIKey of 8-[6-[1-(4-fluorophenyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione?
The InChIKey is XCDMROCIRYQHCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN6O3/c1-3-12-32-24-22(25(34)33(13-4-2)26(32)35)29-23(30-24)17-5-10-21(28-15-17)36-20-11-14-31(16-20)19-8-6-18(27)7-9-19/h5-10,15,20H,3-4,11-14,16H2,1-2H3,(H,29,30).
What are the key properties of 8-[6-[1-(4-fluorophenyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione?
8-[6-[1-(4-fluorophenyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione has a molecular weight of 492.56 g/mol, XLogP of 3.57, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[6-[1-(4-fluorophenyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione is sourced from PubChem (CID 69031030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).