N-amino-N-[3-(3-butyl-8-chloro-2,6-dioxo-7H-purin-1-yl)propyl]-2-(4-fluorophenyl)ethanimidamide

C20H25ClFN7O2 — CID 143405529

IUPACN-amino-N-[3-(3-butyl-8-chloro-2,6-dioxo-7H-purin-1-yl)propyl]-2-(4-fluorophenyl)ethanimidamide
SMILES[H]/N=C(/Cc1ccc(F)cc1)N(N)CCCn1c(=O)c2[nH]c(Cl)nc2n(CCCC)c1=O
InChIInChI=1S/C20H25ClFN7O2/c1-2-3-9-27-17-16(25-19(21)26-17)18(30)28(20(27)31)10-4-11-29(24)15(23)12-13-5-7-14(22)8-6-13/h5-8,23H,2-4,9-12,24H2,1H3,(H,25,26)/b23-15-
InChIKeyCHPDAEYEZKAHES-HAHDFKILSA-N
MW449.92 g/mol
LogP2.26
Rot. Bonds9

About N-amino-N-[3-(3-butyl-8-chloro-2,6-dioxo-7H-purin-1-yl)propyl]-2-(4-fluorophenyl)ethanimidamide

N-amino-N-[3-(3-butyl-8-chloro-2,6-dioxo-7H-purin-1-yl)propyl]-2-(4-fluorophenyl)ethanimidamide (PubChem CID 143405529) has the molecular formula C20H25ClFN7O2 and a molecular weight of 449.92 g/mol. Its IUPAC name is N-amino-N-[3-(3-butyl-8-chloro-2,6-dioxo-7H-purin-1-yl)propyl]-2-(4-fluorophenyl)ethanimidamide.

Molecular Properties

Compound NameN-amino-N-[3-(3-butyl-8-chloro-2,6-dioxo-7H-purin-1-yl)propyl]-2-(4-fluorophenyl)ethanimidamide
PubChem CID143405529
Molecular FormulaC20H25ClFN7O2
Molecular Weight449.92 g/mol
Exact Mass449.17
IUPAC NameN-amino-N-[3-(3-butyl-8-chloro-2,6-dioxo-7H-purin-1-yl)propyl]-2-(4-fluorophenyl)ethanimidamide
SMILES[H]/N=C(/Cc1ccc(F)cc1)N(N)CCCn1c(=O)c2[nH]c(Cl)nc2n(CCCC)c1=O
InChIInChI=1S/C20H25ClFN7O2/c1-2-3-9-27-17-16(25-19(21)26-17)18(30)28(20(27)31)10-4-11-29(24)15(23)12-13-5-7-14(22)8-6-13/h5-8,23H,2-4,9-12,24H2,1H3,(H,25,26)/b23-15-
InChIKeyCHPDAEYEZKAHES-HAHDFKILSA-N
XLogP2.26
TPSA125.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.92
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-amino-N-[3-(3-butyl-8-chloro-2,6-dioxo-7H-purin-1-yl)propyl]-2-(4-fluorophenyl)ethanimidamide?
The IUPAC name of N-amino-N-[3-(3-butyl-8-chloro-2,6-dioxo-7H-purin-1-yl)propyl]-2-(4-fluorophenyl)ethanimidamide (CID 143405529) is N-amino-N-[3-(3-butyl-8-chloro-2,6-dioxo-7H-purin-1-yl)propyl]-2-(4-fluorophenyl)ethanimidamide.
What is the SMILES notation for N-amino-N-[3-(3-butyl-8-chloro-2,6-dioxo-7H-purin-1-yl)propyl]-2-(4-fluorophenyl)ethanimidamide?
The canonical SMILES for N-amino-N-[3-(3-butyl-8-chloro-2,6-dioxo-7H-purin-1-yl)propyl]-2-(4-fluorophenyl)ethanimidamide is [H]/N=C(/Cc1ccc(F)cc1)N(N)CCCn1c(=O)c2[nH]c(Cl)nc2n(CCCC)c1=O.
What is the InChIKey of N-amino-N-[3-(3-butyl-8-chloro-2,6-dioxo-7H-purin-1-yl)propyl]-2-(4-fluorophenyl)ethanimidamide?
The InChIKey is CHPDAEYEZKAHES-HAHDFKILSA-N. The full InChI is InChI=1S/C20H25ClFN7O2/c1-2-3-9-27-17-16(25-19(21)26-17)18(30)28(20(27)31)10-4-11-29(24)15(23)12-13-5-7-14(22)8-6-13/h5-8,23H,2-4,9-12,24H2,1H3,(H,25,26)/b23-15-.
What are the key properties of N-amino-N-[3-(3-butyl-8-chloro-2,6-dioxo-7H-purin-1-yl)propyl]-2-(4-fluorophenyl)ethanimidamide?
N-amino-N-[3-(3-butyl-8-chloro-2,6-dioxo-7H-purin-1-yl)propyl]-2-(4-fluorophenyl)ethanimidamide has a molecular weight of 449.92 g/mol, XLogP of 2.26, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-amino-N-[3-(3-butyl-8-chloro-2,6-dioxo-7H-purin-1-yl)propyl]-2-(4-fluorophenyl)ethanimidamide is sourced from PubChem (CID 143405529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).