cyclopropyl-[(3S)-3-[9-ethyl-8-(5-methoxy-2-pyridinyl)purin-6-yl]oxypyrrolidin-1-yl]methanone

C21H24N6O3 — CID 90166545

IUPACcyclopropyl-[(3S)-3-[9-ethyl-8-(5-methoxy-2-pyridinyl)purin-6-yl]oxypyrrolidin-1-yl]methanone
SMILESCCn1c(-c2ccc(OC)cn2)nc2c(O[C@H]3CCN(C(=O)C4CC4)C3)ncnc21
InChIInChI=1S/C21H24N6O3/c1-3-27-18(16-7-6-14(29-2)10-22-16)25-17-19(27)23-12-24-20(17)30-15-8-9-26(11-15)21(28)13-4-5-13/h6-7,10,12-13,15H,3-5,8-9,11H2,1-2H3/t15-/m0/s1
InChIKeyNGDWEBKYJKMJHO-HNNXBMFYSA-N
MW408.46 g/mol
LogP2.31
Rot. Bonds6

About cyclopropyl-[(3S)-3-[9-ethyl-8-(5-methoxy-2-pyridinyl)purin-6-yl]oxypyrrolidin-1-yl]methanone

cyclopropyl-[(3S)-3-[9-ethyl-8-(5-methoxy-2-pyridinyl)purin-6-yl]oxypyrrolidin-1-yl]methanone (PubChem CID 90166545) has the molecular formula C21H24N6O3 and a molecular weight of 408.46 g/mol. Its IUPAC name is cyclopropyl-[(3S)-3-[9-ethyl-8-(5-methoxy-2-pyridinyl)purin-6-yl]oxypyrrolidin-1-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[(3S)-3-[9-ethyl-8-(5-methoxy-2-pyridinyl)purin-6-yl]oxypyrrolidin-1-yl]methanone
PubChem CID90166545
Molecular FormulaC21H24N6O3
Molecular Weight408.46 g/mol
Exact Mass408.19
IUPAC Namecyclopropyl-[(3S)-3-[9-ethyl-8-(5-methoxy-2-pyridinyl)purin-6-yl]oxypyrrolidin-1-yl]methanone
SMILESCCn1c(-c2ccc(OC)cn2)nc2c(O[C@H]3CCN(C(=O)C4CC4)C3)ncnc21
InChIInChI=1S/C21H24N6O3/c1-3-27-18(16-7-6-14(29-2)10-22-16)25-17-19(27)23-12-24-20(17)30-15-8-9-26(11-15)21(28)13-4-5-13/h6-7,10,12-13,15H,3-5,8-9,11H2,1-2H3/t15-/m0/s1
InChIKeyNGDWEBKYJKMJHO-HNNXBMFYSA-N
XLogP2.31
TPSA95.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[(3S)-3-[9-ethyl-8-(5-methoxy-2-pyridinyl)purin-6-yl]oxypyrrolidin-1-yl]methanone?
The IUPAC name of cyclopropyl-[(3S)-3-[9-ethyl-8-(5-methoxy-2-pyridinyl)purin-6-yl]oxypyrrolidin-1-yl]methanone (CID 90166545) is cyclopropyl-[(3S)-3-[9-ethyl-8-(5-methoxy-2-pyridinyl)purin-6-yl]oxypyrrolidin-1-yl]methanone.
What is the SMILES notation for cyclopropyl-[(3S)-3-[9-ethyl-8-(5-methoxy-2-pyridinyl)purin-6-yl]oxypyrrolidin-1-yl]methanone?
The canonical SMILES for cyclopropyl-[(3S)-3-[9-ethyl-8-(5-methoxy-2-pyridinyl)purin-6-yl]oxypyrrolidin-1-yl]methanone is CCn1c(-c2ccc(OC)cn2)nc2c(O[C@H]3CCN(C(=O)C4CC4)C3)ncnc21.
What is the InChIKey of cyclopropyl-[(3S)-3-[9-ethyl-8-(5-methoxy-2-pyridinyl)purin-6-yl]oxypyrrolidin-1-yl]methanone?
The InChIKey is NGDWEBKYJKMJHO-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H24N6O3/c1-3-27-18(16-7-6-14(29-2)10-22-16)25-17-19(27)23-12-24-20(17)30-15-8-9-26(11-15)21(28)13-4-5-13/h6-7,10,12-13,15H,3-5,8-9,11H2,1-2H3/t15-/m0/s1.
What are the key properties of cyclopropyl-[(3S)-3-[9-ethyl-8-(5-methoxy-2-pyridinyl)purin-6-yl]oxypyrrolidin-1-yl]methanone?
cyclopropyl-[(3S)-3-[9-ethyl-8-(5-methoxy-2-pyridinyl)purin-6-yl]oxypyrrolidin-1-yl]methanone has a molecular weight of 408.46 g/mol, XLogP of 2.31, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[(3S)-3-[9-ethyl-8-(5-methoxy-2-pyridinyl)purin-6-yl]oxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 90166545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).