1-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-3-hydroxy-3-methylbutan-1-one

C21H28N8O2 — CID 90168902

IUPAC1-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-3-hydroxy-3-methylbutan-1-one
SMILESCCn1c(-c2cnc(C)nc2)nc2c(N[C@H]3CCN(C(=O)CC(C)(C)O)C3)ncnc21
InChIInChI=1S/C21H28N8O2/c1-5-29-19(14-9-22-13(2)23-10-14)27-17-18(24-12-25-20(17)29)26-15-6-7-28(11-15)16(30)8-21(3,4)31/h9-10,12,15,31H,5-8,11H2,1-4H3,(H,24,25,26)/t15-/m0/s1
InChIKeyGYRHGFGGNSBRKR-HNNXBMFYSA-N
MW424.51 g/mol
LogP1.79
Rot. Bonds6

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

1-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-3-hydroxy-3-methylbutan-1-one (PubChem CID 90168902) has the molecular formula C21H28N8O2 and a molecular weight of 424.51 g/mol. Its IUPAC name is 1-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-3-hydroxy-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-3-hydroxy-3-methylbutan-1-one
PubChem CID90168902
Molecular FormulaC21H28N8O2
Molecular Weight424.51 g/mol
Exact Mass424.23
IUPAC Name1-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-3-hydroxy-3-methylbutan-1-one
SMILESCCn1c(-c2cnc(C)nc2)nc2c(N[C@H]3CCN(C(=O)CC(C)(C)O)C3)ncnc21
InChIInChI=1S/C21H28N8O2/c1-5-29-19(14-9-22-13(2)23-10-14)27-17-18(24-12-25-20(17)29)26-15-6-7-28(11-15)16(30)8-21(3,4)31/h9-10,12,15,31H,5-8,11H2,1-4H3,(H,24,25,26)/t15-/m0/s1
InChIKeyGYRHGFGGNSBRKR-HNNXBMFYSA-N
XLogP1.79
TPSA121.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-3-hydroxy-3-methylbutan-1-one?
The IUPAC name of 1-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-3-hydroxy-3-methylbutan-1-one (CID 90168902) is 1-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-3-hydroxy-3-methylbutan-1-one.
What is the SMILES notation for 1-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-3-hydroxy-3-methylbutan-1-one?
The canonical SMILES for 1-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-3-hydroxy-3-methylbutan-1-one is CCn1c(-c2cnc(C)nc2)nc2c(N[C@H]3CCN(C(=O)CC(C)(C)O)C3)ncnc21.
What is the InChIKey of 1-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-3-hydroxy-3-methylbutan-1-one?
The InChIKey is GYRHGFGGNSBRKR-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H28N8O2/c1-5-29-19(14-9-22-13(2)23-10-14)27-17-18(24-12-25-20(17)29)26-15-6-7-28(11-15)16(30)8-21(3,4)31/h9-10,12,15,31H,5-8,11H2,1-4H3,(H,24,25,26)/t15-/m0/s1.
What are the key properties of 1-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-3-hydroxy-3-methylbutan-1-one?
1-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-3-hydroxy-3-methylbutan-1-one has a molecular weight of 424.51 g/mol, XLogP of 1.79, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-3-hydroxy-3-methylbutan-1-one is sourced from PubChem (CID 90168902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).