2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(E)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]acetamide

C19H17FN8O3 — CID 135439671

IUPAC2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(E)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]acetamide
SMILESCn1c(=O)c2c(ncn2CC(=O)N/N=C/c2cn[nH]c2-c2ccc(F)cc2)n(C)c1=O
InChIInChI=1S/C19H17FN8O3/c1-26-17-16(18(30)27(2)19(26)31)28(10-21-17)9-14(29)24-22-7-12-8-23-25-15(12)11-3-5-13(20)6-4-11/h3-8,10H,9H2,1-2H3,(H,23,25)(H,24,29)/b22-7+
InChIKeyGEMRQMMWCHIEKF-QPJQQBGISA-N
MW424.40 g/mol
LogP0.11
Rot. Bonds5

About 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(E)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]acetamide

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(E)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]acetamide (PubChem CID 135439671) has the molecular formula C19H17FN8O3 and a molecular weight of 424.40 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(E)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(E)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]acetamide
PubChem CID135439671
Molecular FormulaC19H17FN8O3
Molecular Weight424.40 g/mol
Exact Mass424.14
IUPAC Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(E)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]acetamide
SMILESCn1c(=O)c2c(ncn2CC(=O)N/N=C/c2cn[nH]c2-c2ccc(F)cc2)n(C)c1=O
InChIInChI=1S/C19H17FN8O3/c1-26-17-16(18(30)27(2)19(26)31)28(10-21-17)9-14(29)24-22-7-12-8-23-25-15(12)11-3-5-13(20)6-4-11/h3-8,10H,9H2,1-2H3,(H,23,25)(H,24,29)/b22-7+
InChIKeyGEMRQMMWCHIEKF-QPJQQBGISA-N
XLogP0.11
TPSA131.96 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.40
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(E)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(Z)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]acetamide
CID 136822504
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide
CID 5453466
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(E)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide
CID 135752364
N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]-2-(5-methylpyrazol-1-yl)acetamide
CID 936705
N-[(2,6-dichlorophenyl)methylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 1415005
N-[[4-(diethylamino)phenyl]methylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 1417735
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(5-fluoro-2-hydroxyphenyl)acetamide
CID 166187134
N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]-1-methylpyrrole-2-carboxamide
CID 3716226
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]acetamide
CID 86942070
N-(2-chloro-4-fluorophenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 16552871
N-[[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 1414618
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(4-fluorophenyl)methyl]-N-methylacetamide
CID 16535012

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(E)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]acetamide?
The IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(E)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]acetamide (CID 135439671) is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(E)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]acetamide.
What is the SMILES notation for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(E)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]acetamide?
The canonical SMILES for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(E)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]acetamide is Cn1c(=O)c2c(ncn2CC(=O)N/N=C/c2cn[nH]c2-c2ccc(F)cc2)n(C)c1=O.
What is the InChIKey of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(E)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]acetamide?
The InChIKey is GEMRQMMWCHIEKF-QPJQQBGISA-N. The full InChI is InChI=1S/C19H17FN8O3/c1-26-17-16(18(30)27(2)19(26)31)28(10-21-17)9-14(29)24-22-7-12-8-23-25-15(12)11-3-5-13(20)6-4-11/h3-8,10H,9H2,1-2H3,(H,23,25)(H,24,29)/b22-7+.
What are the key properties of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(E)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]acetamide?
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(E)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]acetamide has a molecular weight of 424.40 g/mol, XLogP of 0.11, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(E)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]acetamide is sourced from PubChem (CID 135439671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).