cyclopropyl-[3-ethyl-4-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone

C22H28N8O — CID 90158416

IUPACcyclopropyl-[3-ethyl-4-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone
SMILESCCC1CN(C(=O)C2CC2)CC1Nc1ncnc2c1nc(-c1cnc(C)nc1)n2CC
InChIInChI=1S/C22H28N8O/c1-4-14-10-29(22(31)15-6-7-15)11-17(14)27-19-18-21(26-12-25-19)30(5-2)20(28-18)16-8-23-13(3)24-9-16/h8-9,12,14-15,17H,4-7,10-11H2,1-3H3,(H,25,26,27)
InChIKeyQEVFPHOBSBFTJX-UHFFFAOYSA-N
MW420.52 g/mol
LogP2.67
Rot. Bonds6

About cyclopropyl-[3-ethyl-4-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone

cyclopropyl-[3-ethyl-4-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone (PubChem CID 90158416) has the molecular formula C22H28N8O and a molecular weight of 420.52 g/mol. Its IUPAC name is cyclopropyl-[3-ethyl-4-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[3-ethyl-4-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone
PubChem CID90158416
Molecular FormulaC22H28N8O
Molecular Weight420.52 g/mol
Exact Mass420.24
IUPAC Namecyclopropyl-[3-ethyl-4-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone
SMILESCCC1CN(C(=O)C2CC2)CC1Nc1ncnc2c1nc(-c1cnc(C)nc1)n2CC
InChIInChI=1S/C22H28N8O/c1-4-14-10-29(22(31)15-6-7-15)11-17(14)27-19-18-21(26-12-25-19)30(5-2)20(28-18)16-8-23-13(3)24-9-16/h8-9,12,14-15,17H,4-7,10-11H2,1-3H3,(H,25,26,27)
InChIKeyQEVFPHOBSBFTJX-UHFFFAOYSA-N
XLogP2.67
TPSA101.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[3-ethyl-4-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone?
The IUPAC name of cyclopropyl-[3-ethyl-4-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone (CID 90158416) is cyclopropyl-[3-ethyl-4-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone.
What is the SMILES notation for cyclopropyl-[3-ethyl-4-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone?
The canonical SMILES for cyclopropyl-[3-ethyl-4-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone is CCC1CN(C(=O)C2CC2)CC1Nc1ncnc2c1nc(-c1cnc(C)nc1)n2CC.
What is the InChIKey of cyclopropyl-[3-ethyl-4-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone?
The InChIKey is QEVFPHOBSBFTJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N8O/c1-4-14-10-29(22(31)15-6-7-15)11-17(14)27-19-18-21(26-12-25-19)30(5-2)20(28-18)16-8-23-13(3)24-9-16/h8-9,12,14-15,17H,4-7,10-11H2,1-3H3,(H,25,26,27).
What are the key properties of cyclopropyl-[3-ethyl-4-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone?
cyclopropyl-[3-ethyl-4-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone has a molecular weight of 420.52 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[3-ethyl-4-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 90158416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).