1-[3-[9-cyclopropyl-8-(1-ethyl-5-methylpyrazol-4-yl)purin-6-yl]oxypyrrolidin-1-yl]propan-1-one

C21H27N7O2 — CID 90158348

IUPAC1-[3-[9-cyclopropyl-8-(1-ethyl-5-methylpyrazol-4-yl)purin-6-yl]oxypyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC(Oc2ncnc3c2nc(-c2cnn(CC)c2C)n3C2CC2)C1
InChIInChI=1S/C21H27N7O2/c1-4-17(29)26-9-8-15(11-26)30-21-18-20(22-12-23-21)28(14-6-7-14)19(25-18)16-10-24-27(5-2)13(16)3/h10,12,14-15H,4-9,11H2,1-3H3
InChIKeyIGYUICHDHPDRRX-UHFFFAOYSA-N
MW409.49 g/mol
LogP2.74
Rot. Bonds6

About 1-[3-[9-cyclopropyl-8-(1-ethyl-5-methylpyrazol-4-yl)purin-6-yl]oxypyrrolidin-1-yl]propan-1-one

1-[3-[9-cyclopropyl-8-(1-ethyl-5-methylpyrazol-4-yl)purin-6-yl]oxypyrrolidin-1-yl]propan-1-one (PubChem CID 90158348) has the molecular formula C21H27N7O2 and a molecular weight of 409.49 g/mol. Its IUPAC name is 1-[3-[9-cyclopropyl-8-(1-ethyl-5-methylpyrazol-4-yl)purin-6-yl]oxypyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[3-[9-cyclopropyl-8-(1-ethyl-5-methylpyrazol-4-yl)purin-6-yl]oxypyrrolidin-1-yl]propan-1-one
PubChem CID90158348
Molecular FormulaC21H27N7O2
Molecular Weight409.49 g/mol
Exact Mass409.22
IUPAC Name1-[3-[9-cyclopropyl-8-(1-ethyl-5-methylpyrazol-4-yl)purin-6-yl]oxypyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC(Oc2ncnc3c2nc(-c2cnn(CC)c2C)n3C2CC2)C1
InChIInChI=1S/C21H27N7O2/c1-4-17(29)26-9-8-15(11-26)30-21-18-20(22-12-23-21)28(14-6-7-14)19(25-18)16-10-24-27(5-2)13(16)3/h10,12,14-15H,4-9,11H2,1-3H3
InChIKeyIGYUICHDHPDRRX-UHFFFAOYSA-N
XLogP2.74
TPSA90.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[9-cyclopropyl-8-(1-ethyl-5-methylpyrazol-4-yl)purin-6-yl]oxypyrrolidin-1-yl]propan-1-one?
The IUPAC name of 1-[3-[9-cyclopropyl-8-(1-ethyl-5-methylpyrazol-4-yl)purin-6-yl]oxypyrrolidin-1-yl]propan-1-one (CID 90158348) is 1-[3-[9-cyclopropyl-8-(1-ethyl-5-methylpyrazol-4-yl)purin-6-yl]oxypyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[3-[9-cyclopropyl-8-(1-ethyl-5-methylpyrazol-4-yl)purin-6-yl]oxypyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 1-[3-[9-cyclopropyl-8-(1-ethyl-5-methylpyrazol-4-yl)purin-6-yl]oxypyrrolidin-1-yl]propan-1-one is CCC(=O)N1CCC(Oc2ncnc3c2nc(-c2cnn(CC)c2C)n3C2CC2)C1.
What is the InChIKey of 1-[3-[9-cyclopropyl-8-(1-ethyl-5-methylpyrazol-4-yl)purin-6-yl]oxypyrrolidin-1-yl]propan-1-one?
The InChIKey is IGYUICHDHPDRRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O2/c1-4-17(29)26-9-8-15(11-26)30-21-18-20(22-12-23-21)28(14-6-7-14)19(25-18)16-10-24-27(5-2)13(16)3/h10,12,14-15H,4-9,11H2,1-3H3.
What are the key properties of 1-[3-[9-cyclopropyl-8-(1-ethyl-5-methylpyrazol-4-yl)purin-6-yl]oxypyrrolidin-1-yl]propan-1-one?
1-[3-[9-cyclopropyl-8-(1-ethyl-5-methylpyrazol-4-yl)purin-6-yl]oxypyrrolidin-1-yl]propan-1-one has a molecular weight of 409.49 g/mol, XLogP of 2.74, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[9-cyclopropyl-8-(1-ethyl-5-methylpyrazol-4-yl)purin-6-yl]oxypyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 90158348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).