N-methyl-3-[2-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]phenyl]but-2-enamide

C21H24N6O2 — CID 91279611

IUPACN-methyl-3-[2-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]phenyl]but-2-enamide
SMILESCNC(=O)C=C(C)c1ccccc1OCC1CCCN1c1ncnc2nc[nH]c12
InChIInChI=1S/C21H24N6O2/c1-14(10-18(28)22-2)16-7-3-4-8-17(16)29-11-15-6-5-9-27(15)21-19-20(24-12-23-19)25-13-26-21/h3-4,7-8,10,12-13,15H,5-6,9,11H2,1-2H3,(H,22,28)(H,23,24,25,26)
InChIKeyZEMNVZNSDPQDAW-UHFFFAOYSA-N
MW392.46 g/mol
LogP2.55
Rot. Bonds6

About N-methyl-3-[2-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]phenyl]but-2-enamide

N-methyl-3-[2-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]phenyl]but-2-enamide (PubChem CID 91279611) has the molecular formula C21H24N6O2 and a molecular weight of 392.46 g/mol. Its IUPAC name is N-methyl-3-[2-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]phenyl]but-2-enamide.

Molecular Properties

Compound NameN-methyl-3-[2-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]phenyl]but-2-enamide
PubChem CID91279611
Molecular FormulaC21H24N6O2
Molecular Weight392.46 g/mol
Exact Mass392.20
IUPAC NameN-methyl-3-[2-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]phenyl]but-2-enamide
SMILESCNC(=O)C=C(C)c1ccccc1OCC1CCCN1c1ncnc2nc[nH]c12
InChIInChI=1S/C21H24N6O2/c1-14(10-18(28)22-2)16-7-3-4-8-17(16)29-11-15-6-5-9-27(15)21-19-20(24-12-23-19)25-13-26-21/h3-4,7-8,10,12-13,15H,5-6,9,11H2,1-2H3,(H,22,28)(H,23,24,25,26)
InChIKeyZEMNVZNSDPQDAW-UHFFFAOYSA-N
XLogP2.55
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[2-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]phenyl]but-2-enamide?
The IUPAC name of N-methyl-3-[2-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]phenyl]but-2-enamide (CID 91279611) is N-methyl-3-[2-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]phenyl]but-2-enamide.
What is the SMILES notation for N-methyl-3-[2-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]phenyl]but-2-enamide?
The canonical SMILES for N-methyl-3-[2-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]phenyl]but-2-enamide is CNC(=O)C=C(C)c1ccccc1OCC1CCCN1c1ncnc2nc[nH]c12.
What is the InChIKey of N-methyl-3-[2-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]phenyl]but-2-enamide?
The InChIKey is ZEMNVZNSDPQDAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O2/c1-14(10-18(28)22-2)16-7-3-4-8-17(16)29-11-15-6-5-9-27(15)21-19-20(24-12-23-19)25-13-26-21/h3-4,7-8,10,12-13,15H,5-6,9,11H2,1-2H3,(H,22,28)(H,23,24,25,26).
What are the key properties of N-methyl-3-[2-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]phenyl]but-2-enamide?
N-methyl-3-[2-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]phenyl]but-2-enamide has a molecular weight of 392.46 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[2-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]phenyl]but-2-enamide is sourced from PubChem (CID 91279611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).