4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]-N-phenylpiperazine-1-carboxamide

C25H26N8O3 — CID 11179251

IUPAC4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]-N-phenylpiperazine-1-carboxamide
SMILESCOc1ccc(-c2cnc3nc(N)nc(N4CCN(C(=O)Nc5ccccc5)CC4)c3n2)cc1OC
InChIInChI=1S/C25H26N8O3/c1-35-19-9-8-16(14-20(19)36-2)18-15-27-22-21(29-18)23(31-24(26)30-22)32-10-12-33(13-11-32)25(34)28-17-6-4-3-5-7-17/h3-9,14-15H,10-13H2,1-2H3,(H,28,34)(H2,26,27,30,31)
InChIKeyVZJXWOKRAVRCSH-UHFFFAOYSA-N
MW486.54 g/mol
LogP3.04
Rot. Bonds5

About 4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]-N-phenylpiperazine-1-carboxamide

4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]-N-phenylpiperazine-1-carboxamide (PubChem CID 11179251) has the molecular formula C25H26N8O3 and a molecular weight of 486.54 g/mol. Its IUPAC name is 4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]-N-phenylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]-N-phenylpiperazine-1-carboxamide
PubChem CID11179251
Molecular FormulaC25H26N8O3
Molecular Weight486.54 g/mol
Exact Mass486.21
IUPAC Name4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]-N-phenylpiperazine-1-carboxamide
SMILESCOc1ccc(-c2cnc3nc(N)nc(N4CCN(C(=O)Nc5ccccc5)CC4)c3n2)cc1OC
InChIInChI=1S/C25H26N8O3/c1-35-19-9-8-16(14-20(19)36-2)18-15-27-22-21(29-18)23(31-24(26)30-22)32-10-12-33(13-11-32)25(34)28-17-6-4-3-5-7-17/h3-9,14-15H,10-13H2,1-2H3,(H,28,34)(H2,26,27,30,31)
InChIKeyVZJXWOKRAVRCSH-UHFFFAOYSA-N
XLogP3.04
TPSA131.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.54
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]-N-phenylpiperazine-1-carboxamide?
The IUPAC name of 4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]-N-phenylpiperazine-1-carboxamide (CID 11179251) is 4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]-N-phenylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]-N-phenylpiperazine-1-carboxamide?
The canonical SMILES for 4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]-N-phenylpiperazine-1-carboxamide is COc1ccc(-c2cnc3nc(N)nc(N4CCN(C(=O)Nc5ccccc5)CC4)c3n2)cc1OC.
What is the InChIKey of 4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]-N-phenylpiperazine-1-carboxamide?
The InChIKey is VZJXWOKRAVRCSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N8O3/c1-35-19-9-8-16(14-20(19)36-2)18-15-27-22-21(29-18)23(31-24(26)30-22)32-10-12-33(13-11-32)25(34)28-17-6-4-3-5-7-17/h3-9,14-15H,10-13H2,1-2H3,(H,28,34)(H2,26,27,30,31).
What are the key properties of 4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]-N-phenylpiperazine-1-carboxamide?
4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]-N-phenylpiperazine-1-carboxamide has a molecular weight of 486.54 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]-N-phenylpiperazine-1-carboxamide is sourced from PubChem (CID 11179251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).