6-(3,4-dimethoxyphenyl)-4-[4-(4-methylphenyl)piperazin-1-yl]pteridin-2-amine

C25H27N7O2 — CID 50942313

IUPAC6-(3,4-dimethoxyphenyl)-4-[4-(4-methylphenyl)piperazin-1-yl]pteridin-2-amine
SMILESCOc1ccc(-c2cnc3nc(N)nc(N4CCN(c5ccc(C)cc5)CC4)c3n2)cc1OC
InChIInChI=1S/C25H27N7O2/c1-16-4-7-18(8-5-16)31-10-12-32(13-11-31)24-22-23(29-25(26)30-24)27-15-19(28-22)17-6-9-20(33-2)21(14-17)34-3/h4-9,14-15H,10-13H2,1-3H3,(H2,26,27,29,30)
InChIKeyWATVLXDVSBDIRP-UHFFFAOYSA-N
MW457.54 g/mol
LogP3.32
Rot. Bonds5

About 6-(3,4-dimethoxyphenyl)-4-[4-(4-methylphenyl)piperazin-1-yl]pteridin-2-amine

6-(3,4-dimethoxyphenyl)-4-[4-(4-methylphenyl)piperazin-1-yl]pteridin-2-amine (PubChem CID 50942313) has the molecular formula C25H27N7O2 and a molecular weight of 457.54 g/mol. Its IUPAC name is 6-(3,4-dimethoxyphenyl)-4-[4-(4-methylphenyl)piperazin-1-yl]pteridin-2-amine.

Molecular Properties

Compound Name6-(3,4-dimethoxyphenyl)-4-[4-(4-methylphenyl)piperazin-1-yl]pteridin-2-amine
PubChem CID50942313
Molecular FormulaC25H27N7O2
Molecular Weight457.54 g/mol
Exact Mass457.22
IUPAC Name6-(3,4-dimethoxyphenyl)-4-[4-(4-methylphenyl)piperazin-1-yl]pteridin-2-amine
SMILESCOc1ccc(-c2cnc3nc(N)nc(N4CCN(c5ccc(C)cc5)CC4)c3n2)cc1OC
InChIInChI=1S/C25H27N7O2/c1-16-4-7-18(8-5-16)31-10-12-32(13-11-31)24-22-23(29-25(26)30-24)27-15-19(28-22)17-6-9-20(33-2)21(14-17)34-3/h4-9,14-15H,10-13H2,1-3H3,(H2,26,27,29,30)
InChIKeyWATVLXDVSBDIRP-UHFFFAOYSA-N
XLogP3.32
TPSA102.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.54
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dimethoxyphenyl)-4-[4-(4-methylphenyl)piperazin-1-yl]pteridin-2-amine?
The IUPAC name of 6-(3,4-dimethoxyphenyl)-4-[4-(4-methylphenyl)piperazin-1-yl]pteridin-2-amine (CID 50942313) is 6-(3,4-dimethoxyphenyl)-4-[4-(4-methylphenyl)piperazin-1-yl]pteridin-2-amine.
What is the SMILES notation for 6-(3,4-dimethoxyphenyl)-4-[4-(4-methylphenyl)piperazin-1-yl]pteridin-2-amine?
The canonical SMILES for 6-(3,4-dimethoxyphenyl)-4-[4-(4-methylphenyl)piperazin-1-yl]pteridin-2-amine is COc1ccc(-c2cnc3nc(N)nc(N4CCN(c5ccc(C)cc5)CC4)c3n2)cc1OC.
What is the InChIKey of 6-(3,4-dimethoxyphenyl)-4-[4-(4-methylphenyl)piperazin-1-yl]pteridin-2-amine?
The InChIKey is WATVLXDVSBDIRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O2/c1-16-4-7-18(8-5-16)31-10-12-32(13-11-31)24-22-23(29-25(26)30-24)27-15-19(28-22)17-6-9-20(33-2)21(14-17)34-3/h4-9,14-15H,10-13H2,1-3H3,(H2,26,27,29,30).
What are the key properties of 6-(3,4-dimethoxyphenyl)-4-[4-(4-methylphenyl)piperazin-1-yl]pteridin-2-amine?
6-(3,4-dimethoxyphenyl)-4-[4-(4-methylphenyl)piperazin-1-yl]pteridin-2-amine has a molecular weight of 457.54 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dimethoxyphenyl)-4-[4-(4-methylphenyl)piperazin-1-yl]pteridin-2-amine is sourced from PubChem (CID 50942313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).