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

C26H29N7O2 — CID 69452957

IUPAC6-(3,4-dimethoxyphenyl)-4-[1-[(3-methylphenyl)methyl]piperazin-2-yl]pteridin-2-amine
SMILESCOc1ccc(-c2cnc3nc(N)nc(C4CNCCN4Cc4cccc(C)c4)c3n2)cc1OC
InChIInChI=1S/C26H29N7O2/c1-16-5-4-6-17(11-16)15-33-10-9-28-14-20(33)23-24-25(32-26(27)31-23)29-13-19(30-24)18-7-8-21(34-2)22(12-18)35-3/h4-8,11-13,20,28H,9-10,14-15H2,1-3H3,(H2,27,29,31,32)
InChIKeyXJSXDJUJUPYLOM-UHFFFAOYSA-N
MW471.57 g/mol
LogP3.14
Rot. Bonds6

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

6-(3,4-dimethoxyphenyl)-4-[1-[(3-methylphenyl)methyl]piperazin-2-yl]pteridin-2-amine (PubChem CID 69452957) has the molecular formula C26H29N7O2 and a molecular weight of 471.57 g/mol. Its IUPAC name is 6-(3,4-dimethoxyphenyl)-4-[1-[(3-methylphenyl)methyl]piperazin-2-yl]pteridin-2-amine.

Molecular Properties

Compound Name6-(3,4-dimethoxyphenyl)-4-[1-[(3-methylphenyl)methyl]piperazin-2-yl]pteridin-2-amine
PubChem CID69452957
Molecular FormulaC26H29N7O2
Molecular Weight471.57 g/mol
Exact Mass471.24
IUPAC Name6-(3,4-dimethoxyphenyl)-4-[1-[(3-methylphenyl)methyl]piperazin-2-yl]pteridin-2-amine
SMILESCOc1ccc(-c2cnc3nc(N)nc(C4CNCCN4Cc4cccc(C)c4)c3n2)cc1OC
InChIInChI=1S/C26H29N7O2/c1-16-5-4-6-17(11-16)15-33-10-9-28-14-20(33)23-24-25(32-26(27)31-23)29-13-19(30-24)18-7-8-21(34-2)22(12-18)35-3/h4-8,11-13,20,28H,9-10,14-15H2,1-3H3,(H2,27,29,31,32)
InChIKeyXJSXDJUJUPYLOM-UHFFFAOYSA-N
XLogP3.14
TPSA111.31 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.57
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dimethoxyphenyl)-4-[1-[(3-methylphenyl)methyl]piperazin-2-yl]pteridin-2-amine?
The IUPAC name of 6-(3,4-dimethoxyphenyl)-4-[1-[(3-methylphenyl)methyl]piperazin-2-yl]pteridin-2-amine (CID 69452957) is 6-(3,4-dimethoxyphenyl)-4-[1-[(3-methylphenyl)methyl]piperazin-2-yl]pteridin-2-amine.
What is the SMILES notation for 6-(3,4-dimethoxyphenyl)-4-[1-[(3-methylphenyl)methyl]piperazin-2-yl]pteridin-2-amine?
The canonical SMILES for 6-(3,4-dimethoxyphenyl)-4-[1-[(3-methylphenyl)methyl]piperazin-2-yl]pteridin-2-amine is COc1ccc(-c2cnc3nc(N)nc(C4CNCCN4Cc4cccc(C)c4)c3n2)cc1OC.
What is the InChIKey of 6-(3,4-dimethoxyphenyl)-4-[1-[(3-methylphenyl)methyl]piperazin-2-yl]pteridin-2-amine?
The InChIKey is XJSXDJUJUPYLOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O2/c1-16-5-4-6-17(11-16)15-33-10-9-28-14-20(33)23-24-25(32-26(27)31-23)29-13-19(30-24)18-7-8-21(34-2)22(12-18)35-3/h4-8,11-13,20,28H,9-10,14-15H2,1-3H3,(H2,27,29,31,32).
What are the key properties of 6-(3,4-dimethoxyphenyl)-4-[1-[(3-methylphenyl)methyl]piperazin-2-yl]pteridin-2-amine?
6-(3,4-dimethoxyphenyl)-4-[1-[(3-methylphenyl)methyl]piperazin-2-yl]pteridin-2-amine has a molecular weight of 471.57 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dimethoxyphenyl)-4-[1-[(3-methylphenyl)methyl]piperazin-2-yl]pteridin-2-amine is sourced from PubChem (CID 69452957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).