1-[(3S)-3-[8-(3-fluoro-4-methoxyphenyl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]propan-1-one

C20H22FN5O3 — CID 90166661

IUPAC1-[(3S)-3-[8-(3-fluoro-4-methoxyphenyl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CC[C@H](Oc2ncnc3c2nc(-c2ccc(OC)c(F)c2)n3C)C1
InChIInChI=1S/C20H22FN5O3/c1-4-16(27)26-8-7-13(10-26)29-20-17-19(22-11-23-20)25(2)18(24-17)12-5-6-15(28-3)14(21)9-12/h5-6,9,11,13H,4,7-8,10H2,1-3H3/t13-/m0/s1
InChIKeyYDOQNNQYXJGZFF-ZDUSSCGKSA-N
MW399.43 g/mol
LogP2.57
Rot. Bonds5

About 1-[(3S)-3-[8-(3-fluoro-4-methoxyphenyl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]propan-1-one

1-[(3S)-3-[8-(3-fluoro-4-methoxyphenyl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]propan-1-one (PubChem CID 90166661) has the molecular formula C20H22FN5O3 and a molecular weight of 399.43 g/mol. Its IUPAC name is 1-[(3S)-3-[8-(3-fluoro-4-methoxyphenyl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-[8-(3-fluoro-4-methoxyphenyl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]propan-1-one
PubChem CID90166661
Molecular FormulaC20H22FN5O3
Molecular Weight399.43 g/mol
Exact Mass399.17
IUPAC Name1-[(3S)-3-[8-(3-fluoro-4-methoxyphenyl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CC[C@H](Oc2ncnc3c2nc(-c2ccc(OC)c(F)c2)n3C)C1
InChIInChI=1S/C20H22FN5O3/c1-4-16(27)26-8-7-13(10-26)29-20-17-19(22-11-23-20)25(2)18(24-17)12-5-6-15(28-3)14(21)9-12/h5-6,9,11,13H,4,7-8,10H2,1-3H3/t13-/m0/s1
InChIKeyYDOQNNQYXJGZFF-ZDUSSCGKSA-N
XLogP2.57
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[8-(3-fluoro-4-methoxyphenyl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]propan-1-one?
The IUPAC name of 1-[(3S)-3-[8-(3-fluoro-4-methoxyphenyl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]propan-1-one (CID 90166661) is 1-[(3S)-3-[8-(3-fluoro-4-methoxyphenyl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[(3S)-3-[8-(3-fluoro-4-methoxyphenyl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 1-[(3S)-3-[8-(3-fluoro-4-methoxyphenyl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]propan-1-one is CCC(=O)N1CC[C@H](Oc2ncnc3c2nc(-c2ccc(OC)c(F)c2)n3C)C1.
What is the InChIKey of 1-[(3S)-3-[8-(3-fluoro-4-methoxyphenyl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]propan-1-one?
The InChIKey is YDOQNNQYXJGZFF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H22FN5O3/c1-4-16(27)26-8-7-13(10-26)29-20-17-19(22-11-23-20)25(2)18(24-17)12-5-6-15(28-3)14(21)9-12/h5-6,9,11,13H,4,7-8,10H2,1-3H3/t13-/m0/s1.
What are the key properties of 1-[(3S)-3-[8-(3-fluoro-4-methoxyphenyl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]propan-1-one?
1-[(3S)-3-[8-(3-fluoro-4-methoxyphenyl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]propan-1-one has a molecular weight of 399.43 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[8-(3-fluoro-4-methoxyphenyl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 90166661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).