6-[(2R)-2-[[5-fluoro-1-[5-(4-fluorophenyl)pentyl]indol-3-yl]oxymethyl]pyrrolidin-1-yl]-7H-purine

C29H30F2N6O — CID 58483884

IUPAC6-[(2R)-2-[[5-fluoro-1-[5-(4-fluorophenyl)pentyl]indol-3-yl]oxymethyl]pyrrolidin-1-yl]-7H-purine
SMILESFc1ccc(CCCCCn2cc(OC[C@H]3CCCN3c3ncnc4nc[nH]c34)c3cc(F)ccc32)cc1
InChIInChI=1S/C29H30F2N6O/c30-21-9-7-20(8-10-21)5-2-1-3-13-36-16-26(24-15-22(31)11-12-25(24)36)38-17-23-6-4-14-37(23)29-27-28(33-18-32-27)34-19-35-29/h7-12,15-16,18-19,23H,1-6,13-14,17H2,(H,32,33,34,35)/t23-/m1/s1
InChIKeyKKNHZYNDSBYFKC-HSZRJFAPSA-N
MW516.60 g/mol
LogP6.05
Rot. Bonds10

About 6-[(2R)-2-[[5-fluoro-1-[5-(4-fluorophenyl)pentyl]indol-3-yl]oxymethyl]pyrrolidin-1-yl]-7H-purine

6-[(2R)-2-[[5-fluoro-1-[5-(4-fluorophenyl)pentyl]indol-3-yl]oxymethyl]pyrrolidin-1-yl]-7H-purine (PubChem CID 58483884) has the molecular formula C29H30F2N6O and a molecular weight of 516.60 g/mol. Its IUPAC name is 6-[(2R)-2-[[5-fluoro-1-[5-(4-fluorophenyl)pentyl]indol-3-yl]oxymethyl]pyrrolidin-1-yl]-7H-purine.

Molecular Properties

Compound Name6-[(2R)-2-[[5-fluoro-1-[5-(4-fluorophenyl)pentyl]indol-3-yl]oxymethyl]pyrrolidin-1-yl]-7H-purine
PubChem CID58483884
Molecular FormulaC29H30F2N6O
Molecular Weight516.60 g/mol
Exact Mass516.24
IUPAC Name6-[(2R)-2-[[5-fluoro-1-[5-(4-fluorophenyl)pentyl]indol-3-yl]oxymethyl]pyrrolidin-1-yl]-7H-purine
SMILESFc1ccc(CCCCCn2cc(OC[C@H]3CCCN3c3ncnc4nc[nH]c34)c3cc(F)ccc32)cc1
InChIInChI=1S/C29H30F2N6O/c30-21-9-7-20(8-10-21)5-2-1-3-13-36-16-26(24-15-22(31)11-12-25(24)36)38-17-23-6-4-14-37(23)29-27-28(33-18-32-27)34-19-35-29/h7-12,15-16,18-19,23H,1-6,13-14,17H2,(H,32,33,34,35)/t23-/m1/s1
InChIKeyKKNHZYNDSBYFKC-HSZRJFAPSA-N
XLogP6.05
TPSA71.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.60
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(2R)-2-[[5-fluoro-1-[5-(4-fluorophenyl)pentyl]indol-3-yl]oxymethyl]pyrrolidin-1-yl]-7H-purine?
The IUPAC name of 6-[(2R)-2-[[5-fluoro-1-[5-(4-fluorophenyl)pentyl]indol-3-yl]oxymethyl]pyrrolidin-1-yl]-7H-purine (CID 58483884) is 6-[(2R)-2-[[5-fluoro-1-[5-(4-fluorophenyl)pentyl]indol-3-yl]oxymethyl]pyrrolidin-1-yl]-7H-purine.
What is the SMILES notation for 6-[(2R)-2-[[5-fluoro-1-[5-(4-fluorophenyl)pentyl]indol-3-yl]oxymethyl]pyrrolidin-1-yl]-7H-purine?
The canonical SMILES for 6-[(2R)-2-[[5-fluoro-1-[5-(4-fluorophenyl)pentyl]indol-3-yl]oxymethyl]pyrrolidin-1-yl]-7H-purine is Fc1ccc(CCCCCn2cc(OC[C@H]3CCCN3c3ncnc4nc[nH]c34)c3cc(F)ccc32)cc1.
What is the InChIKey of 6-[(2R)-2-[[5-fluoro-1-[5-(4-fluorophenyl)pentyl]indol-3-yl]oxymethyl]pyrrolidin-1-yl]-7H-purine?
The InChIKey is KKNHZYNDSBYFKC-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H30F2N6O/c30-21-9-7-20(8-10-21)5-2-1-3-13-36-16-26(24-15-22(31)11-12-25(24)36)38-17-23-6-4-14-37(23)29-27-28(33-18-32-27)34-19-35-29/h7-12,15-16,18-19,23H,1-6,13-14,17H2,(H,32,33,34,35)/t23-/m1/s1.
What are the key properties of 6-[(2R)-2-[[5-fluoro-1-[5-(4-fluorophenyl)pentyl]indol-3-yl]oxymethyl]pyrrolidin-1-yl]-7H-purine?
6-[(2R)-2-[[5-fluoro-1-[5-(4-fluorophenyl)pentyl]indol-3-yl]oxymethyl]pyrrolidin-1-yl]-7H-purine has a molecular weight of 516.60 g/mol, XLogP of 6.05, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2R)-2-[[5-fluoro-1-[5-(4-fluorophenyl)pentyl]indol-3-yl]oxymethyl]pyrrolidin-1-yl]-7H-purine is sourced from PubChem (CID 58483884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).