[(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]-(2-methylazetidin-1-yl)methanone

C21H26N8O2 — CID 90157475

IUPAC[(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]-(2-methylazetidin-1-yl)methanone
SMILESCCn1c(-c2cnc(C)nc2)nc2c(O[C@H]3CCN(C(=O)N4CCC4C)C3)ncnc21
InChIInChI=1S/C21H26N8O2/c1-4-28-18(15-9-22-14(3)23-10-15)26-17-19(28)24-12-25-20(17)31-16-6-7-27(11-16)21(30)29-8-5-13(29)2/h9-10,12-13,16H,4-8,11H2,1-3H3/t13?,16-/m0/s1
InChIKeyVBLRZXMCAAQRIJ-VYIIXAMBSA-N
MW422.49 g/mol
LogP2.28
Rot. Bonds4

About [(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]-(2-methylazetidin-1-yl)methanone

[(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]-(2-methylazetidin-1-yl)methanone (PubChem CID 90157475) has the molecular formula C21H26N8O2 and a molecular weight of 422.49 g/mol. Its IUPAC name is [(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]-(2-methylazetidin-1-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]-(2-methylazetidin-1-yl)methanone
PubChem CID90157475
Molecular FormulaC21H26N8O2
Molecular Weight422.49 g/mol
Exact Mass422.22
IUPAC Name[(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]-(2-methylazetidin-1-yl)methanone
SMILESCCn1c(-c2cnc(C)nc2)nc2c(O[C@H]3CCN(C(=O)N4CCC4C)C3)ncnc21
InChIInChI=1S/C21H26N8O2/c1-4-28-18(15-9-22-14(3)23-10-15)26-17-19(28)24-12-25-20(17)31-16-6-7-27(11-16)21(30)29-8-5-13(29)2/h9-10,12-13,16H,4-8,11H2,1-3H3/t13?,16-/m0/s1
InChIKeyVBLRZXMCAAQRIJ-VYIIXAMBSA-N
XLogP2.28
TPSA102.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]-(2-methylazetidin-1-yl)methanone?
The IUPAC name of [(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]-(2-methylazetidin-1-yl)methanone (CID 90157475) is [(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]-(2-methylazetidin-1-yl)methanone.
What is the SMILES notation for [(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]-(2-methylazetidin-1-yl)methanone?
The canonical SMILES for [(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]-(2-methylazetidin-1-yl)methanone is CCn1c(-c2cnc(C)nc2)nc2c(O[C@H]3CCN(C(=O)N4CCC4C)C3)ncnc21.
What is the InChIKey of [(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]-(2-methylazetidin-1-yl)methanone?
The InChIKey is VBLRZXMCAAQRIJ-VYIIXAMBSA-N. The full InChI is InChI=1S/C21H26N8O2/c1-4-28-18(15-9-22-14(3)23-10-15)26-17-19(28)24-12-25-20(17)31-16-6-7-27(11-16)21(30)29-8-5-13(29)2/h9-10,12-13,16H,4-8,11H2,1-3H3/t13?,16-/m0/s1.
What are the key properties of [(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]-(2-methylazetidin-1-yl)methanone?
[(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]-(2-methylazetidin-1-yl)methanone has a molecular weight of 422.49 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]-(2-methylazetidin-1-yl)methanone is sourced from PubChem (CID 90157475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).