[(3S)-3-[9-ethyl-8-(1-ethyl-5-methylpyrazol-4-yl)purin-6-yl]oxypyrrolidin-1-yl]-(oxan-4-yl)methanone

C23H31N7O3 — CID 90166547

IUPAC[(3S)-3-[9-ethyl-8-(1-ethyl-5-methylpyrazol-4-yl)purin-6-yl]oxypyrrolidin-1-yl]-(oxan-4-yl)methanone
SMILESCCn1ncc(-c2nc3c(O[C@H]4CCN(C(=O)C5CCOCC5)C4)ncnc3n2CC)c1C
InChIInChI=1S/C23H31N7O3/c1-4-29-20(18-12-26-30(5-2)15(18)3)27-19-21(29)24-14-25-22(19)33-17-6-9-28(13-17)23(31)16-7-10-32-11-8-16/h12,14,16-17H,4-11,13H2,1-3H3/t17-/m0/s1
InChIKeySYWDSJRCKJADOW-KRWDZBQOSA-N
MW453.55 g/mol
LogP2.44
Rot. Bonds6

About [(3S)-3-[9-ethyl-8-(1-ethyl-5-methylpyrazol-4-yl)purin-6-yl]oxypyrrolidin-1-yl]-(oxan-4-yl)methanone

[(3S)-3-[9-ethyl-8-(1-ethyl-5-methylpyrazol-4-yl)purin-6-yl]oxypyrrolidin-1-yl]-(oxan-4-yl)methanone (PubChem CID 90166547) has the molecular formula C23H31N7O3 and a molecular weight of 453.55 g/mol. Its IUPAC name is [(3S)-3-[9-ethyl-8-(1-ethyl-5-methylpyrazol-4-yl)purin-6-yl]oxypyrrolidin-1-yl]-(oxan-4-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-[9-ethyl-8-(1-ethyl-5-methylpyrazol-4-yl)purin-6-yl]oxypyrrolidin-1-yl]-(oxan-4-yl)methanone
PubChem CID90166547
Molecular FormulaC23H31N7O3
Molecular Weight453.55 g/mol
Exact Mass453.25
IUPAC Name[(3S)-3-[9-ethyl-8-(1-ethyl-5-methylpyrazol-4-yl)purin-6-yl]oxypyrrolidin-1-yl]-(oxan-4-yl)methanone
SMILESCCn1ncc(-c2nc3c(O[C@H]4CCN(C(=O)C5CCOCC5)C4)ncnc3n2CC)c1C
InChIInChI=1S/C23H31N7O3/c1-4-29-20(18-12-26-30(5-2)15(18)3)27-19-21(29)24-14-25-22(19)33-17-6-9-28(13-17)23(31)16-7-10-32-11-8-16/h12,14,16-17H,4-11,13H2,1-3H3/t17-/m0/s1
InChIKeySYWDSJRCKJADOW-KRWDZBQOSA-N
XLogP2.44
TPSA100.19 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[9-ethyl-8-(1-ethyl-5-methylpyrazol-4-yl)purin-6-yl]oxypyrrolidin-1-yl]-(oxan-4-yl)methanone?
The IUPAC name of [(3S)-3-[9-ethyl-8-(1-ethyl-5-methylpyrazol-4-yl)purin-6-yl]oxypyrrolidin-1-yl]-(oxan-4-yl)methanone (CID 90166547) is [(3S)-3-[9-ethyl-8-(1-ethyl-5-methylpyrazol-4-yl)purin-6-yl]oxypyrrolidin-1-yl]-(oxan-4-yl)methanone.
What is the SMILES notation for [(3S)-3-[9-ethyl-8-(1-ethyl-5-methylpyrazol-4-yl)purin-6-yl]oxypyrrolidin-1-yl]-(oxan-4-yl)methanone?
The canonical SMILES for [(3S)-3-[9-ethyl-8-(1-ethyl-5-methylpyrazol-4-yl)purin-6-yl]oxypyrrolidin-1-yl]-(oxan-4-yl)methanone is CCn1ncc(-c2nc3c(O[C@H]4CCN(C(=O)C5CCOCC5)C4)ncnc3n2CC)c1C.
What is the InChIKey of [(3S)-3-[9-ethyl-8-(1-ethyl-5-methylpyrazol-4-yl)purin-6-yl]oxypyrrolidin-1-yl]-(oxan-4-yl)methanone?
The InChIKey is SYWDSJRCKJADOW-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H31N7O3/c1-4-29-20(18-12-26-30(5-2)15(18)3)27-19-21(29)24-14-25-22(19)33-17-6-9-28(13-17)23(31)16-7-10-32-11-8-16/h12,14,16-17H,4-11,13H2,1-3H3/t17-/m0/s1.
What are the key properties of [(3S)-3-[9-ethyl-8-(1-ethyl-5-methylpyrazol-4-yl)purin-6-yl]oxypyrrolidin-1-yl]-(oxan-4-yl)methanone?
[(3S)-3-[9-ethyl-8-(1-ethyl-5-methylpyrazol-4-yl)purin-6-yl]oxypyrrolidin-1-yl]-(oxan-4-yl)methanone has a molecular weight of 453.55 g/mol, XLogP of 2.44, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[9-ethyl-8-(1-ethyl-5-methylpyrazol-4-yl)purin-6-yl]oxypyrrolidin-1-yl]-(oxan-4-yl)methanone is sourced from PubChem (CID 90166547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).