N-(4-chlorophenyl)-2-[4-(4-nitrophenyl)piperazin-1-yl]pteridin-4-amine

C22H19ClN8O2 — CID 16910658

IUPACN-(4-chlorophenyl)-2-[4-(4-nitrophenyl)piperazin-1-yl]pteridin-4-amine
SMILESO=[N+]([O-])c1ccc(N2CCN(c3nc(Nc4ccc(Cl)cc4)c4nccnc4n3)CC2)cc1
InChIInChI=1S/C22H19ClN8O2/c23-15-1-3-16(4-2-15)26-21-19-20(25-10-9-24-19)27-22(28-21)30-13-11-29(12-14-30)17-5-7-18(8-6-17)31(32)33/h1-10H,11-14H2,(H,25,26,27,28)
InChIKeyOXSVJBYHTHLESY-UHFFFAOYSA-N
MW462.90 g/mol
LogP4.05
Rot. Bonds5

About N-(4-chlorophenyl)-2-[4-(4-nitrophenyl)piperazin-1-yl]pteridin-4-amine

N-(4-chlorophenyl)-2-[4-(4-nitrophenyl)piperazin-1-yl]pteridin-4-amine (PubChem CID 16910658) has the molecular formula C22H19ClN8O2 and a molecular weight of 462.90 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[4-(4-nitrophenyl)piperazin-1-yl]pteridin-4-amine.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-[4-(4-nitrophenyl)piperazin-1-yl]pteridin-4-amine
PubChem CID16910658
Molecular FormulaC22H19ClN8O2
Molecular Weight462.90 g/mol
Exact Mass462.13
IUPAC NameN-(4-chlorophenyl)-2-[4-(4-nitrophenyl)piperazin-1-yl]pteridin-4-amine
SMILESO=[N+]([O-])c1ccc(N2CCN(c3nc(Nc4ccc(Cl)cc4)c4nccnc4n3)CC2)cc1
InChIInChI=1S/C22H19ClN8O2/c23-15-1-3-16(4-2-15)26-21-19-20(25-10-9-24-19)27-22(28-21)30-13-11-29(12-14-30)17-5-7-18(8-6-17)31(32)33/h1-10H,11-14H2,(H,25,26,27,28)
InChIKeyOXSVJBYHTHLESY-UHFFFAOYSA-N
XLogP4.05
TPSA113.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.90
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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-(4-chlorophenyl)-2-[4-(4-nitrophenyl)piperazin-1-yl]pteridin-4-amine?
The IUPAC name of N-(4-chlorophenyl)-2-[4-(4-nitrophenyl)piperazin-1-yl]pteridin-4-amine (CID 16910658) is N-(4-chlorophenyl)-2-[4-(4-nitrophenyl)piperazin-1-yl]pteridin-4-amine.
What is the SMILES notation for N-(4-chlorophenyl)-2-[4-(4-nitrophenyl)piperazin-1-yl]pteridin-4-amine?
The canonical SMILES for N-(4-chlorophenyl)-2-[4-(4-nitrophenyl)piperazin-1-yl]pteridin-4-amine is O=[N+]([O-])c1ccc(N2CCN(c3nc(Nc4ccc(Cl)cc4)c4nccnc4n3)CC2)cc1.
What is the InChIKey of N-(4-chlorophenyl)-2-[4-(4-nitrophenyl)piperazin-1-yl]pteridin-4-amine?
The InChIKey is OXSVJBYHTHLESY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN8O2/c23-15-1-3-16(4-2-15)26-21-19-20(25-10-9-24-19)27-22(28-21)30-13-11-29(12-14-30)17-5-7-18(8-6-17)31(32)33/h1-10H,11-14H2,(H,25,26,27,28).
What are the key properties of N-(4-chlorophenyl)-2-[4-(4-nitrophenyl)piperazin-1-yl]pteridin-4-amine?
N-(4-chlorophenyl)-2-[4-(4-nitrophenyl)piperazin-1-yl]pteridin-4-amine has a molecular weight of 462.90 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-[4-(4-nitrophenyl)piperazin-1-yl]pteridin-4-amine is sourced from PubChem (CID 16910658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).