[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-(3-methoxyazetidin-1-yl)methanone

C21H27N9O2 — CID 90168876

IUPAC[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-(3-methoxyazetidin-1-yl)methanone
SMILESCCn1c(-c2cnc(C)nc2)nc2c(N[C@H]3CCN(C(=O)N4CC(OC)C4)C3)ncnc21
InChIInChI=1S/C21H27N9O2/c1-4-30-19(14-7-22-13(2)23-8-14)27-17-18(24-12-25-20(17)30)26-15-5-6-28(9-15)21(31)29-10-16(11-29)32-3/h7-8,12,15-16H,4-6,9-11H2,1-3H3,(H,24,25,26)/t15-/m0/s1
InChIKeyXCSXLTZDJYWYOE-HNNXBMFYSA-N
MW437.51 g/mol
LogP1.55
Rot. Bonds5

About [(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-(3-methoxyazetidin-1-yl)methanone

[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-(3-methoxyazetidin-1-yl)methanone (PubChem CID 90168876) has the molecular formula C21H27N9O2 and a molecular weight of 437.51 g/mol. Its IUPAC name is [(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-(3-methoxyazetidin-1-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-(3-methoxyazetidin-1-yl)methanone
PubChem CID90168876
Molecular FormulaC21H27N9O2
Molecular Weight437.51 g/mol
Exact Mass437.23
IUPAC Name[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-(3-methoxyazetidin-1-yl)methanone
SMILESCCn1c(-c2cnc(C)nc2)nc2c(N[C@H]3CCN(C(=O)N4CC(OC)C4)C3)ncnc21
InChIInChI=1S/C21H27N9O2/c1-4-30-19(14-7-22-13(2)23-8-14)27-17-18(24-12-25-20(17)30)26-15-5-6-28(9-15)21(31)29-10-16(11-29)32-3/h7-8,12,15-16H,4-6,9-11H2,1-3H3,(H,24,25,26)/t15-/m0/s1
InChIKeyXCSXLTZDJYWYOE-HNNXBMFYSA-N
XLogP1.55
TPSA114.19 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.51
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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]amino]pyrrolidin-1-yl]-(3-methoxyazetidin-1-yl)methanone?
The IUPAC name of [(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-(3-methoxyazetidin-1-yl)methanone (CID 90168876) is [(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-(3-methoxyazetidin-1-yl)methanone.
What is the SMILES notation for [(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-(3-methoxyazetidin-1-yl)methanone?
The canonical SMILES for [(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-(3-methoxyazetidin-1-yl)methanone is CCn1c(-c2cnc(C)nc2)nc2c(N[C@H]3CCN(C(=O)N4CC(OC)C4)C3)ncnc21.
What is the InChIKey of [(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-(3-methoxyazetidin-1-yl)methanone?
The InChIKey is XCSXLTZDJYWYOE-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H27N9O2/c1-4-30-19(14-7-22-13(2)23-8-14)27-17-18(24-12-25-20(17)30)26-15-5-6-28(9-15)21(31)29-10-16(11-29)32-3/h7-8,12,15-16H,4-6,9-11H2,1-3H3,(H,24,25,26)/t15-/m0/s1.
What are the key properties of [(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-(3-methoxyazetidin-1-yl)methanone?
[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-(3-methoxyazetidin-1-yl)methanone has a molecular weight of 437.51 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-(3-methoxyazetidin-1-yl)methanone is sourced from PubChem (CID 90168876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).