3-[2-amino-9-[(3,4-dimethoxyphenyl)methyl]-7-methyl-8-oxopurin-6-yl]furan-2-carbohydrazide

C20H21N7O5 — CID 174700259

IUPAC3-[2-amino-9-[(3,4-dimethoxyphenyl)methyl]-7-methyl-8-oxopurin-6-yl]furan-2-carbohydrazide
SMILESCOc1ccc(Cn2c(=O)n(C)c3c(-c4ccoc4C(=O)NN)nc(N)nc32)cc1OC
InChIInChI=1S/C20H21N7O5/c1-26-15-14(11-6-7-32-16(11)18(28)25-22)23-19(21)24-17(15)27(20(26)29)9-10-4-5-12(30-2)13(8-10)31-3/h4-8H,9,22H2,1-3H3,(H,25,28)(H2,21,23,24)
InChIKeyNMIKVZCCWCKCGZ-UHFFFAOYSA-N
MW439.43 g/mol
LogP0.64
Rot. Bonds6

About 3-[2-amino-9-[(3,4-dimethoxyphenyl)methyl]-7-methyl-8-oxopurin-6-yl]furan-2-carbohydrazide

3-[2-amino-9-[(3,4-dimethoxyphenyl)methyl]-7-methyl-8-oxopurin-6-yl]furan-2-carbohydrazide (PubChem CID 174700259) has the molecular formula C20H21N7O5 and a molecular weight of 439.43 g/mol. Its IUPAC name is 3-[2-amino-9-[(3,4-dimethoxyphenyl)methyl]-7-methyl-8-oxopurin-6-yl]furan-2-carbohydrazide.

Molecular Properties

Compound Name3-[2-amino-9-[(3,4-dimethoxyphenyl)methyl]-7-methyl-8-oxopurin-6-yl]furan-2-carbohydrazide
PubChem CID174700259
Molecular FormulaC20H21N7O5
Molecular Weight439.43 g/mol
Exact Mass439.16
IUPAC Name3-[2-amino-9-[(3,4-dimethoxyphenyl)methyl]-7-methyl-8-oxopurin-6-yl]furan-2-carbohydrazide
SMILESCOc1ccc(Cn2c(=O)n(C)c3c(-c4ccoc4C(=O)NN)nc(N)nc32)cc1OC
InChIInChI=1S/C20H21N7O5/c1-26-15-14(11-6-7-32-16(11)18(28)25-22)23-19(21)24-17(15)27(20(26)29)9-10-4-5-12(30-2)13(8-10)31-3/h4-8H,9,22H2,1-3H3,(H,25,28)(H2,21,23,24)
InChIKeyNMIKVZCCWCKCGZ-UHFFFAOYSA-N
XLogP0.64
TPSA165.45 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.43
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(4-ethyl-2-methoxyphenoxy)methyl]furan-2-carbohydrazide
CID 107668802
3-[(3,4-dimethoxyphenyl)methyl]-6-(4-hydroxyphenyl)-1,5-dimethylpyrimidine-2,4-dione
CID 118467517
methyl 5-[2-amino-6-chloro-9-[(3,4-dichlorophenyl)methyl]-8-oxopurin-7-yl]pentanoate
CID 165147119
2-amino-6-[[2-(furan-2-yl)-2-oxoethyl]amino]-9-(2-hydroxyethyl)-7-methylpurin-8-one
CID 162058248
3-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide
CID 62806802
N-[2-(3,4-dimethoxyphenyl)ethyl]-6-[(3-methylphenyl)methyl]furo[2,3-b]pyrrole-5-carboxamide
CID 7328150
8-[2-(3,4-dimethoxyphenyl)ethylamino]-1-hexyl-3,7-dimethylpurine-2,6-dione
CID 155809306
4-amino-1-[(3,4-dimethoxyphenyl)methyl]pyrazole-3-carboxamide
CID 107345092
3-[3-[(3,4-dimethoxyphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 17447474
2-amino-1-[(3,4-dimethoxyphenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 41080987
N-[(3,4-dimethoxyphenyl)methyl]-4-(4-methyl-3-oxopyrido[2,3-b]pyrazin-2-yl)benzamide
CID 46393870
N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 27971577

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-9-[(3,4-dimethoxyphenyl)methyl]-7-methyl-8-oxopurin-6-yl]furan-2-carbohydrazide?
The IUPAC name of 3-[2-amino-9-[(3,4-dimethoxyphenyl)methyl]-7-methyl-8-oxopurin-6-yl]furan-2-carbohydrazide (CID 174700259) is 3-[2-amino-9-[(3,4-dimethoxyphenyl)methyl]-7-methyl-8-oxopurin-6-yl]furan-2-carbohydrazide.
What is the SMILES notation for 3-[2-amino-9-[(3,4-dimethoxyphenyl)methyl]-7-methyl-8-oxopurin-6-yl]furan-2-carbohydrazide?
The canonical SMILES for 3-[2-amino-9-[(3,4-dimethoxyphenyl)methyl]-7-methyl-8-oxopurin-6-yl]furan-2-carbohydrazide is COc1ccc(Cn2c(=O)n(C)c3c(-c4ccoc4C(=O)NN)nc(N)nc32)cc1OC.
What is the InChIKey of 3-[2-amino-9-[(3,4-dimethoxyphenyl)methyl]-7-methyl-8-oxopurin-6-yl]furan-2-carbohydrazide?
The InChIKey is NMIKVZCCWCKCGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O5/c1-26-15-14(11-6-7-32-16(11)18(28)25-22)23-19(21)24-17(15)27(20(26)29)9-10-4-5-12(30-2)13(8-10)31-3/h4-8H,9,22H2,1-3H3,(H,25,28)(H2,21,23,24).
What are the key properties of 3-[2-amino-9-[(3,4-dimethoxyphenyl)methyl]-7-methyl-8-oxopurin-6-yl]furan-2-carbohydrazide?
3-[2-amino-9-[(3,4-dimethoxyphenyl)methyl]-7-methyl-8-oxopurin-6-yl]furan-2-carbohydrazide has a molecular weight of 439.43 g/mol, XLogP of 0.64, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-9-[(3,4-dimethoxyphenyl)methyl]-7-methyl-8-oxopurin-6-yl]furan-2-carbohydrazide is sourced from PubChem (CID 174700259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).