1-[(3S)-3-[8-(6-methoxy-3-pyridinyl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]propan-1-one

C19H22N6O3 — CID 90166685

IUPAC1-[(3S)-3-[8-(6-methoxy-3-pyridinyl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CC[C@H](Oc2ncnc3c2nc(-c2ccc(OC)nc2)n3C)C1
InChIInChI=1S/C19H22N6O3/c1-4-15(26)25-8-7-13(10-25)28-19-16-18(21-11-22-19)24(2)17(23-16)12-5-6-14(27-3)20-9-12/h5-6,9,11,13H,4,7-8,10H2,1-3H3/t13-/m0/s1
InChIKeySHSWEZJMUGMIGS-ZDUSSCGKSA-N
MW382.42 g/mol
LogP1.82
Rot. Bonds5

About 1-[(3S)-3-[8-(6-methoxy-3-pyridinyl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]propan-1-one

1-[(3S)-3-[8-(6-methoxy-3-pyridinyl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]propan-1-one (PubChem CID 90166685) has the molecular formula C19H22N6O3 and a molecular weight of 382.42 g/mol. Its IUPAC name is 1-[(3S)-3-[8-(6-methoxy-3-pyridinyl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-[8-(6-methoxy-3-pyridinyl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]propan-1-one
PubChem CID90166685
Molecular FormulaC19H22N6O3
Molecular Weight382.42 g/mol
Exact Mass382.18
IUPAC Name1-[(3S)-3-[8-(6-methoxy-3-pyridinyl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CC[C@H](Oc2ncnc3c2nc(-c2ccc(OC)nc2)n3C)C1
InChIInChI=1S/C19H22N6O3/c1-4-15(26)25-8-7-13(10-25)28-19-16-18(21-11-22-19)24(2)17(23-16)12-5-6-14(27-3)20-9-12/h5-6,9,11,13H,4,7-8,10H2,1-3H3/t13-/m0/s1
InChIKeySHSWEZJMUGMIGS-ZDUSSCGKSA-N
XLogP1.82
TPSA95.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[8-(6-methoxy-3-pyridinyl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]propan-1-one?
The IUPAC name of 1-[(3S)-3-[8-(6-methoxy-3-pyridinyl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]propan-1-one (CID 90166685) is 1-[(3S)-3-[8-(6-methoxy-3-pyridinyl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[(3S)-3-[8-(6-methoxy-3-pyridinyl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 1-[(3S)-3-[8-(6-methoxy-3-pyridinyl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]propan-1-one is CCC(=O)N1CC[C@H](Oc2ncnc3c2nc(-c2ccc(OC)nc2)n3C)C1.
What is the InChIKey of 1-[(3S)-3-[8-(6-methoxy-3-pyridinyl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]propan-1-one?
The InChIKey is SHSWEZJMUGMIGS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H22N6O3/c1-4-15(26)25-8-7-13(10-25)28-19-16-18(21-11-22-19)24(2)17(23-16)12-5-6-14(27-3)20-9-12/h5-6,9,11,13H,4,7-8,10H2,1-3H3/t13-/m0/s1.
What are the key properties of 1-[(3S)-3-[8-(6-methoxy-3-pyridinyl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]propan-1-one?
1-[(3S)-3-[8-(6-methoxy-3-pyridinyl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]propan-1-one has a molecular weight of 382.42 g/mol, XLogP of 1.82, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[8-(6-methoxy-3-pyridinyl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 90166685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).