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

C19H24N8O — CID 90168824

IUPAC1-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CC[C@H](Nc2ncnc3c2nc(-c2cnc(C)nc2)n3CC)C1
InChIInChI=1S/C19H24N8O/c1-4-15(28)26-7-6-14(10-26)24-17-16-19(23-11-22-17)27(5-2)18(25-16)13-8-20-12(3)21-9-13/h8-9,11,14H,4-7,10H2,1-3H3,(H,22,23,24)/t14-/m0/s1
InChIKeyHXLMLFBCFQVPOP-AWEZNQCLSA-N
MW380.46 g/mol
LogP2.03
Rot. Bonds5

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

1-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one (PubChem CID 90168824) has the molecular formula C19H24N8O and a molecular weight of 380.46 g/mol. Its IUPAC name is 1-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one
PubChem CID90168824
Molecular FormulaC19H24N8O
Molecular Weight380.46 g/mol
Exact Mass380.21
IUPAC Name1-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CC[C@H](Nc2ncnc3c2nc(-c2cnc(C)nc2)n3CC)C1
InChIInChI=1S/C19H24N8O/c1-4-15(28)26-7-6-14(10-26)24-17-16-19(23-11-22-17)27(5-2)18(25-16)13-8-20-12(3)21-9-13/h8-9,11,14H,4-7,10H2,1-3H3,(H,22,23,24)/t14-/m0/s1
InChIKeyHXLMLFBCFQVPOP-AWEZNQCLSA-N
XLogP2.03
TPSA101.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.46
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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]propan-1-one?
The IUPAC name of 1-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one (CID 90168824) is 1-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]propan-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]propan-1-one?
The canonical SMILES for 1-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one is CCC(=O)N1CC[C@H](Nc2ncnc3c2nc(-c2cnc(C)nc2)n3CC)C1.
What is the InChIKey of 1-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one?
The InChIKey is HXLMLFBCFQVPOP-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H24N8O/c1-4-15(28)26-7-6-14(10-26)24-17-16-19(23-11-22-17)27(5-2)18(25-16)13-8-20-12(3)21-9-13/h8-9,11,14H,4-7,10H2,1-3H3,(H,22,23,24)/t14-/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]propan-1-one?
1-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one has a molecular weight of 380.46 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 8 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]propan-1-one is sourced from PubChem (CID 90168824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).