1-[3-[[9-ethyl-8-(1-ethyl-5-methylpyrazol-4-yl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one

C20H28N8O — CID 74763352

IUPAC1-[3-[[9-ethyl-8-(1-ethyl-5-methylpyrazol-4-yl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC(Nc2ncnc3c2nc(-c2cnn(CC)c2C)n3CC)C1
InChIInChI=1S/C20H28N8O/c1-5-16(29)26-9-8-14(11-26)24-18-17-20(22-12-21-18)27(6-2)19(25-17)15-10-23-28(7-3)13(15)4/h10,12,14H,5-9,11H2,1-4H3,(H,21,22,24)
InChIKeyYRHMXJOWXZBWSP-UHFFFAOYSA-N
MW396.50 g/mol
LogP2.46
Rot. Bonds6

About 1-[3-[[9-ethyl-8-(1-ethyl-5-methylpyrazol-4-yl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one

1-[3-[[9-ethyl-8-(1-ethyl-5-methylpyrazol-4-yl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one (PubChem CID 74763352) has the molecular formula C20H28N8O and a molecular weight of 396.50 g/mol. Its IUPAC name is 1-[3-[[9-ethyl-8-(1-ethyl-5-methylpyrazol-4-yl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[3-[[9-ethyl-8-(1-ethyl-5-methylpyrazol-4-yl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one
PubChem CID74763352
Molecular FormulaC20H28N8O
Molecular Weight396.50 g/mol
Exact Mass396.24
IUPAC Name1-[3-[[9-ethyl-8-(1-ethyl-5-methylpyrazol-4-yl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC(Nc2ncnc3c2nc(-c2cnn(CC)c2C)n3CC)C1
InChIInChI=1S/C20H28N8O/c1-5-16(29)26-9-8-14(11-26)24-18-17-20(22-12-21-18)27(6-2)19(25-17)15-10-23-28(7-3)13(15)4/h10,12,14H,5-9,11H2,1-4H3,(H,21,22,24)
InChIKeyYRHMXJOWXZBWSP-UHFFFAOYSA-N
XLogP2.46
TPSA93.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[9-ethyl-8-(1-ethyl-5-methylpyrazol-4-yl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 1-[3-[[9-ethyl-8-(1-ethyl-5-methylpyrazol-4-yl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one (CID 74763352) is 1-[3-[[9-ethyl-8-(1-ethyl-5-methylpyrazol-4-yl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[3-[[9-ethyl-8-(1-ethyl-5-methylpyrazol-4-yl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 1-[3-[[9-ethyl-8-(1-ethyl-5-methylpyrazol-4-yl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one is CCC(=O)N1CCC(Nc2ncnc3c2nc(-c2cnn(CC)c2C)n3CC)C1.
What is the InChIKey of 1-[3-[[9-ethyl-8-(1-ethyl-5-methylpyrazol-4-yl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one?
The InChIKey is YRHMXJOWXZBWSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N8O/c1-5-16(29)26-9-8-14(11-26)24-18-17-20(22-12-21-18)27(6-2)19(25-17)15-10-23-28(7-3)13(15)4/h10,12,14H,5-9,11H2,1-4H3,(H,21,22,24).
What are the key properties of 1-[3-[[9-ethyl-8-(1-ethyl-5-methylpyrazol-4-yl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one?
1-[3-[[9-ethyl-8-(1-ethyl-5-methylpyrazol-4-yl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one has a molecular weight of 396.50 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[9-ethyl-8-(1-ethyl-5-methylpyrazol-4-yl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 74763352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).