1-benzyl-3-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carbonyl]pyrrolidin-2-one

C25H30N6O2 — CID 22282945

IUPAC1-benzyl-3-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carbonyl]pyrrolidin-2-one
SMILESCC1CCN(C(=O)C2CCN(Cc3ccccc3)C2=O)CC1N(C)c1ncnc2[nH]ccc12
InChIInChI=1S/C25H30N6O2/c1-17-9-12-31(15-21(17)29(2)23-19-8-11-26-22(19)27-16-28-23)25(33)20-10-13-30(24(20)32)14-18-6-4-3-5-7-18/h3-8,11,16-17,20-21H,9-10,12-15H2,1-2H3,(H,26,27,28)
InChIKeyCKODHKNZMAPUTK-UHFFFAOYSA-N
MW446.56 g/mol
LogP2.68
Rot. Bonds5

About 1-benzyl-3-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carbonyl]pyrrolidin-2-one

1-benzyl-3-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carbonyl]pyrrolidin-2-one (PubChem CID 22282945) has the molecular formula C25H30N6O2 and a molecular weight of 446.56 g/mol. Its IUPAC name is 1-benzyl-3-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carbonyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-benzyl-3-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carbonyl]pyrrolidin-2-one
PubChem CID22282945
Molecular FormulaC25H30N6O2
Molecular Weight446.56 g/mol
Exact Mass446.24
IUPAC Name1-benzyl-3-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carbonyl]pyrrolidin-2-one
SMILESCC1CCN(C(=O)C2CCN(Cc3ccccc3)C2=O)CC1N(C)c1ncnc2[nH]ccc12
InChIInChI=1S/C25H30N6O2/c1-17-9-12-31(15-21(17)29(2)23-19-8-11-26-22(19)27-16-28-23)25(33)20-10-13-30(24(20)32)14-18-6-4-3-5-7-18/h3-8,11,16-17,20-21H,9-10,12-15H2,1-2H3,(H,26,27,28)
InChIKeyCKODHKNZMAPUTK-UHFFFAOYSA-N
XLogP2.68
TPSA85.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.56
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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CID 10046162
7-(2,2-dimethyl-propyl)-6-(3-methyl-2,4-dioxo-1,3,8-triaza-spiro[4.5]dec-8-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidine-2-carbonitrile
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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carbonyl]pyrrolidin-2-one?
The IUPAC name of 1-benzyl-3-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carbonyl]pyrrolidin-2-one (CID 22282945) is 1-benzyl-3-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carbonyl]pyrrolidin-2-one.
What is the SMILES notation for 1-benzyl-3-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carbonyl]pyrrolidin-2-one?
The canonical SMILES for 1-benzyl-3-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carbonyl]pyrrolidin-2-one is CC1CCN(C(=O)C2CCN(Cc3ccccc3)C2=O)CC1N(C)c1ncnc2[nH]ccc12.
What is the InChIKey of 1-benzyl-3-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carbonyl]pyrrolidin-2-one?
The InChIKey is CKODHKNZMAPUTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O2/c1-17-9-12-31(15-21(17)29(2)23-19-8-11-26-22(19)27-16-28-23)25(33)20-10-13-30(24(20)32)14-18-6-4-3-5-7-18/h3-8,11,16-17,20-21H,9-10,12-15H2,1-2H3,(H,26,27,28).
What are the key properties of 1-benzyl-3-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carbonyl]pyrrolidin-2-one?
1-benzyl-3-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carbonyl]pyrrolidin-2-one has a molecular weight of 446.56 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carbonyl]pyrrolidin-2-one is sourced from PubChem (CID 22282945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).