2-methylidene-4-[7-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)amino]-8-oxopurin-9-yl]butanenitrile

C19H18N6O3 — CID 176919084

IUPAC2-methylidene-4-[7-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)amino]-8-oxopurin-9-yl]butanenitrile
SMILESC=C(C#N)CCn1c(=O)n(C)c2cnc(Nc3cc4c(cc3C)OCO4)nc21
InChIInChI=1S/C19H18N6O3/c1-11(8-20)4-5-25-17-14(24(3)19(25)26)9-21-18(23-17)22-13-7-16-15(6-12(13)2)27-10-28-16/h6-7,9H,1,4-5,10H2,2-3H3,(H,21,22,23)
InChIKeyPKMAGCCKCLGTFA-UHFFFAOYSA-N
MW378.39 g/mol
LogP2.38
Rot. Bonds5

About 2-methylidene-4-[7-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)amino]-8-oxopurin-9-yl]butanenitrile

2-methylidene-4-[7-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)amino]-8-oxopurin-9-yl]butanenitrile (PubChem CID 176919084) has the molecular formula C19H18N6O3 and a molecular weight of 378.39 g/mol. Its IUPAC name is 2-methylidene-4-[7-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)amino]-8-oxopurin-9-yl]butanenitrile.

Molecular Properties

Compound Name2-methylidene-4-[7-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)amino]-8-oxopurin-9-yl]butanenitrile
PubChem CID176919084
Molecular FormulaC19H18N6O3
Molecular Weight378.39 g/mol
Exact Mass378.14
IUPAC Name2-methylidene-4-[7-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)amino]-8-oxopurin-9-yl]butanenitrile
SMILESC=C(C#N)CCn1c(=O)n(C)c2cnc(Nc3cc4c(cc3C)OCO4)nc21
InChIInChI=1S/C19H18N6O3/c1-11(8-20)4-5-25-17-14(24(3)19(25)26)9-21-18(23-17)22-13-7-16-15(6-12(13)2)27-10-28-16/h6-7,9H,1,4-5,10H2,2-3H3,(H,21,22,23)
InChIKeyPKMAGCCKCLGTFA-UHFFFAOYSA-N
XLogP2.38
TPSA106.99 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

9-(4-ethylcyclohexyl)-7-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)amino]purin-8-one
CID 176919124
8-(4,4-difluorocyclohexyl)-5-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)amino]pteridine-6,7-dione
CID 164903227
9-(4-fluorobut-1-en-2-yl)-7-methyl-2-[(6-methyl-2,1,3-benzothiadiazol-5-yl)amino]purin-8-one
CID 177194094
7-methyl-2-[(4-methyl-6-thiophen-2-yl-3-pyridinyl)amino]-9-(2-morpholin-4-ylethyl)purin-8-one
CID 164903229
2-[(6-chloro-2,3-dihydro-1-benzofuran-5-yl)amino]-7-methyl-9-(oxolan-2-ylmethyl)purin-8-one
CID 156572717
4-methyl-5-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]-2-(2-methylpyrazol-3-yl)benzonitrile
CID 164544728
2-hydroxy-5-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]benzamide
CID 156889796
2-[(6-deuteriooxy-4-methyl-3-pyridinyl)amino]-7-methyl-9-(oxan-4-yl)purin-8-one
CID 168776530
7-methyl-2-[[4-methyl-6-(4-methylimidazol-1-yl)-3-pyridinyl]amino]-9-(oxan-4-yl)purin-8-one
CID 164903320
2-[3-[7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-8-oxopurin-9-yl]-1-bicyclo[1.1.1]pentanyl]acetonitrile
CID 176845877
4-[7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-8-oxopurin-9-yl]cyclohexane-1-carbonitrile
CID 156576393
2-[(4R)-4-[7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-8-oxopurin-9-yl]-2-bicyclo[3.1.1]heptanyl]acetonitrile
CID 176919178

Frequently Asked Questions

What is the IUPAC name of 2-methylidene-4-[7-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)amino]-8-oxopurin-9-yl]butanenitrile?
The IUPAC name of 2-methylidene-4-[7-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)amino]-8-oxopurin-9-yl]butanenitrile (CID 176919084) is 2-methylidene-4-[7-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)amino]-8-oxopurin-9-yl]butanenitrile.
What is the SMILES notation for 2-methylidene-4-[7-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)amino]-8-oxopurin-9-yl]butanenitrile?
The canonical SMILES for 2-methylidene-4-[7-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)amino]-8-oxopurin-9-yl]butanenitrile is C=C(C#N)CCn1c(=O)n(C)c2cnc(Nc3cc4c(cc3C)OCO4)nc21.
What is the InChIKey of 2-methylidene-4-[7-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)amino]-8-oxopurin-9-yl]butanenitrile?
The InChIKey is PKMAGCCKCLGTFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O3/c1-11(8-20)4-5-25-17-14(24(3)19(25)26)9-21-18(23-17)22-13-7-16-15(6-12(13)2)27-10-28-16/h6-7,9H,1,4-5,10H2,2-3H3,(H,21,22,23).
What are the key properties of 2-methylidene-4-[7-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)amino]-8-oxopurin-9-yl]butanenitrile?
2-methylidene-4-[7-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)amino]-8-oxopurin-9-yl]butanenitrile has a molecular weight of 378.39 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-4-[7-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)amino]-8-oxopurin-9-yl]butanenitrile is sourced from PubChem (CID 176919084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).