(E)-3-(2-methoxyphenyl)-N-methylprop-2-enamide;6-pyrrolidin-1-yl-7H-purine

C20H24N6O2 — CID 143922864

IUPAC(E)-3-(2-methoxyphenyl)-N-methylprop-2-enamide;6-pyrrolidin-1-yl-7H-purine
SMILESCNC(=O)/C=C/c1ccccc1OC.c1nc(N2CCCC2)c2[nH]cnc2n1
InChIInChI=1S/C11H13NO2.C9H11N5/c1-12-11(13)8-7-9-5-3-4-6-10(9)14-2;1-2-4-14(3-1)9-7-8(11-5-10-7)12-6-13-9/h3-8H,1-2H3,(H,12,13);5-6H,1-4H2,(H,10,11,12,13)/b8-7+;
InChIKeyIICNUUNXTAHTMN-USRGLUTNSA-N
MW380.45 g/mol
LogP2.41
Rot. Bonds4

About (E)-3-(2-methoxyphenyl)-N-methylprop-2-enamide;6-pyrrolidin-1-yl-7H-purine

(E)-3-(2-methoxyphenyl)-N-methylprop-2-enamide;6-pyrrolidin-1-yl-7H-purine (PubChem CID 143922864) has the molecular formula C20H24N6O2 and a molecular weight of 380.45 g/mol. Its IUPAC name is (E)-3-(2-methoxyphenyl)-N-methylprop-2-enamide;6-pyrrolidin-1-yl-7H-purine.

Molecular Properties

Compound Name(E)-3-(2-methoxyphenyl)-N-methylprop-2-enamide;6-pyrrolidin-1-yl-7H-purine
PubChem CID143922864
Molecular FormulaC20H24N6O2
Molecular Weight380.45 g/mol
Exact Mass380.20
IUPAC Name(E)-3-(2-methoxyphenyl)-N-methylprop-2-enamide;6-pyrrolidin-1-yl-7H-purine
SMILESCNC(=O)/C=C/c1ccccc1OC.c1nc(N2CCCC2)c2[nH]cnc2n1
InChIInChI=1S/C11H13NO2.C9H11N5/c1-12-11(13)8-7-9-5-3-4-6-10(9)14-2;1-2-4-14(3-1)9-7-8(11-5-10-7)12-6-13-9/h3-8H,1-2H3,(H,12,13);5-6H,1-4H2,(H,10,11,12,13)/b8-7+;
InChIKeyIICNUUNXTAHTMN-USRGLUTNSA-N
XLogP2.41
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 52.41
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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Related Compounds

8-methoxynaphthalen-2-ol;6-pyrrolidin-1-yl-7H-purine
CID 143922929
N-methyl-3-[2-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]phenyl]but-2-enamide
CID 91279611
1-(8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)pyrrolidin-3-ol;6-pyrrolidin-1-yl-7H-purine
CID 143922951
methyl 3-[4-(7H-purin-6-yl)piperazin-1-yl]propanoate
CID 78982809
3-(2-methoxyphenyl)-N-(2-morpholin-4-yl-3-pyridinyl)prop-2-enamide
CID 76869548
3-(2-methoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 2929140
N-(azepane-1-carbothioyl)-3-(2-methoxyphenyl)prop-2-enamide
CID 927039
N-hydroxy-3-(2-methoxyphenyl)prop-2-enamide
CID 123173944
1-(azepan-1-yl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 4506724
cyclopropyl-[4-(7H-purin-6-yl)-1,4-diazepan-1-yl]methanone
CID 133499116
N'-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]cyclohexanecarbohydrazide
CID 927016
6-(1,4-diazepan-1-yl)-7H-purine
CID 3702788

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-methoxyphenyl)-N-methylprop-2-enamide;6-pyrrolidin-1-yl-7H-purine?
The IUPAC name of (E)-3-(2-methoxyphenyl)-N-methylprop-2-enamide;6-pyrrolidin-1-yl-7H-purine (CID 143922864) is (E)-3-(2-methoxyphenyl)-N-methylprop-2-enamide;6-pyrrolidin-1-yl-7H-purine.
What is the SMILES notation for (E)-3-(2-methoxyphenyl)-N-methylprop-2-enamide;6-pyrrolidin-1-yl-7H-purine?
The canonical SMILES for (E)-3-(2-methoxyphenyl)-N-methylprop-2-enamide;6-pyrrolidin-1-yl-7H-purine is CNC(=O)/C=C/c1ccccc1OC.c1nc(N2CCCC2)c2[nH]cnc2n1.
What is the InChIKey of (E)-3-(2-methoxyphenyl)-N-methylprop-2-enamide;6-pyrrolidin-1-yl-7H-purine?
The InChIKey is IICNUUNXTAHTMN-USRGLUTNSA-N. The full InChI is InChI=1S/C11H13NO2.C9H11N5/c1-12-11(13)8-7-9-5-3-4-6-10(9)14-2;1-2-4-14(3-1)9-7-8(11-5-10-7)12-6-13-9/h3-8H,1-2H3,(H,12,13);5-6H,1-4H2,(H,10,11,12,13)/b8-7+;.
What are the key properties of (E)-3-(2-methoxyphenyl)-N-methylprop-2-enamide;6-pyrrolidin-1-yl-7H-purine?
(E)-3-(2-methoxyphenyl)-N-methylprop-2-enamide;6-pyrrolidin-1-yl-7H-purine has a molecular weight of 380.45 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-methoxyphenyl)-N-methylprop-2-enamide;6-pyrrolidin-1-yl-7H-purine is sourced from PubChem (CID 143922864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).