cyclopropyl-[(3S)-3-[9-ethyl-8-(5-fluoro-6-methyl-3-pyridinyl)purin-6-yl]oxypyrrolidin-1-yl]methanone

C21H23FN6O2 — CID 90166690

IUPACcyclopropyl-[(3S)-3-[9-ethyl-8-(5-fluoro-6-methyl-3-pyridinyl)purin-6-yl]oxypyrrolidin-1-yl]methanone
SMILESCCn1c(-c2cnc(C)c(F)c2)nc2c(O[C@H]3CCN(C(=O)C4CC4)C3)ncnc21
InChIInChI=1S/C21H23FN6O2/c1-3-28-18(14-8-16(22)12(2)23-9-14)26-17-19(28)24-11-25-20(17)30-15-6-7-27(10-15)21(29)13-4-5-13/h8-9,11,13,15H,3-7,10H2,1-2H3/t15-/m0/s1
InChIKeyBYSLNESALSJTON-HNNXBMFYSA-N
MW410.45 g/mol
LogP2.75
Rot. Bonds5

About cyclopropyl-[(3S)-3-[9-ethyl-8-(5-fluoro-6-methyl-3-pyridinyl)purin-6-yl]oxypyrrolidin-1-yl]methanone

cyclopropyl-[(3S)-3-[9-ethyl-8-(5-fluoro-6-methyl-3-pyridinyl)purin-6-yl]oxypyrrolidin-1-yl]methanone (PubChem CID 90166690) has the molecular formula C21H23FN6O2 and a molecular weight of 410.45 g/mol. Its IUPAC name is cyclopropyl-[(3S)-3-[9-ethyl-8-(5-fluoro-6-methyl-3-pyridinyl)purin-6-yl]oxypyrrolidin-1-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[(3S)-3-[9-ethyl-8-(5-fluoro-6-methyl-3-pyridinyl)purin-6-yl]oxypyrrolidin-1-yl]methanone
PubChem CID90166690
Molecular FormulaC21H23FN6O2
Molecular Weight410.45 g/mol
Exact Mass410.19
IUPAC Namecyclopropyl-[(3S)-3-[9-ethyl-8-(5-fluoro-6-methyl-3-pyridinyl)purin-6-yl]oxypyrrolidin-1-yl]methanone
SMILESCCn1c(-c2cnc(C)c(F)c2)nc2c(O[C@H]3CCN(C(=O)C4CC4)C3)ncnc21
InChIInChI=1S/C21H23FN6O2/c1-3-28-18(14-8-16(22)12(2)23-9-14)26-17-19(28)24-11-25-20(17)30-15-6-7-27(10-15)21(29)13-4-5-13/h8-9,11,13,15H,3-7,10H2,1-2H3/t15-/m0/s1
InChIKeyBYSLNESALSJTON-HNNXBMFYSA-N
XLogP2.75
TPSA86.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[(3S)-3-[9-ethyl-8-(5-fluoro-6-methyl-3-pyridinyl)purin-6-yl]oxypyrrolidin-1-yl]methanone?
The IUPAC name of cyclopropyl-[(3S)-3-[9-ethyl-8-(5-fluoro-6-methyl-3-pyridinyl)purin-6-yl]oxypyrrolidin-1-yl]methanone (CID 90166690) is cyclopropyl-[(3S)-3-[9-ethyl-8-(5-fluoro-6-methyl-3-pyridinyl)purin-6-yl]oxypyrrolidin-1-yl]methanone.
What is the SMILES notation for cyclopropyl-[(3S)-3-[9-ethyl-8-(5-fluoro-6-methyl-3-pyridinyl)purin-6-yl]oxypyrrolidin-1-yl]methanone?
The canonical SMILES for cyclopropyl-[(3S)-3-[9-ethyl-8-(5-fluoro-6-methyl-3-pyridinyl)purin-6-yl]oxypyrrolidin-1-yl]methanone is CCn1c(-c2cnc(C)c(F)c2)nc2c(O[C@H]3CCN(C(=O)C4CC4)C3)ncnc21.
What is the InChIKey of cyclopropyl-[(3S)-3-[9-ethyl-8-(5-fluoro-6-methyl-3-pyridinyl)purin-6-yl]oxypyrrolidin-1-yl]methanone?
The InChIKey is BYSLNESALSJTON-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H23FN6O2/c1-3-28-18(14-8-16(22)12(2)23-9-14)26-17-19(28)24-11-25-20(17)30-15-6-7-27(10-15)21(29)13-4-5-13/h8-9,11,13,15H,3-7,10H2,1-2H3/t15-/m0/s1.
What are the key properties of cyclopropyl-[(3S)-3-[9-ethyl-8-(5-fluoro-6-methyl-3-pyridinyl)purin-6-yl]oxypyrrolidin-1-yl]methanone?
cyclopropyl-[(3S)-3-[9-ethyl-8-(5-fluoro-6-methyl-3-pyridinyl)purin-6-yl]oxypyrrolidin-1-yl]methanone has a molecular weight of 410.45 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[(3S)-3-[9-ethyl-8-(5-fluoro-6-methyl-3-pyridinyl)purin-6-yl]oxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 90166690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).