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

C26H28N8O3 — CID 11318021

IUPAC4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]-N-methyl-N-phenylpiperazine-1-carboxamide
SMILESCOc1ccc(-c2cnc3nc(N)nc(N4CCN(C(=O)N(C)c5ccccc5)CC4)c3n2)cc1OC
InChIInChI=1S/C26H28N8O3/c1-32(18-7-5-4-6-8-18)26(35)34-13-11-33(12-14-34)24-22-23(30-25(27)31-24)28-16-19(29-22)17-9-10-20(36-2)21(15-17)37-3/h4-10,15-16H,11-14H2,1-3H3,(H2,27,28,30,31)
InChIKeyGCFCYOBHVIGAAF-UHFFFAOYSA-N
MW500.56 g/mol
LogP3.06
Rot. Bonds5

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

4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]-N-methyl-N-phenylpiperazine-1-carboxamide (PubChem CID 11318021) has the molecular formula C26H28N8O3 and a molecular weight of 500.56 g/mol. Its IUPAC name is 4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]-N-methyl-N-phenylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]-N-methyl-N-phenylpiperazine-1-carboxamide
PubChem CID11318021
Molecular FormulaC26H28N8O3
Molecular Weight500.56 g/mol
Exact Mass500.23
IUPAC Name4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]-N-methyl-N-phenylpiperazine-1-carboxamide
SMILESCOc1ccc(-c2cnc3nc(N)nc(N4CCN(C(=O)N(C)c5ccccc5)CC4)c3n2)cc1OC
InChIInChI=1S/C26H28N8O3/c1-32(18-7-5-4-6-8-18)26(35)34-13-11-33(12-14-34)24-22-23(30-25(27)31-24)28-16-19(29-22)17-9-10-20(36-2)21(15-17)37-3/h4-10,15-16H,11-14H2,1-3H3,(H2,27,28,30,31)
InChIKeyGCFCYOBHVIGAAF-UHFFFAOYSA-N
XLogP3.06
TPSA122.83 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.56
LogP ≤ 53.06
H-Bond Donors ≤ 51
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-methyl-N-phenylpiperazine-1-carboxamide?
The IUPAC name of 4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]-N-methyl-N-phenylpiperazine-1-carboxamide (CID 11318021) is 4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]-N-methyl-N-phenylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]-N-methyl-N-phenylpiperazine-1-carboxamide?
The canonical SMILES for 4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]-N-methyl-N-phenylpiperazine-1-carboxamide is COc1ccc(-c2cnc3nc(N)nc(N4CCN(C(=O)N(C)c5ccccc5)CC4)c3n2)cc1OC.
What is the InChIKey of 4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]-N-methyl-N-phenylpiperazine-1-carboxamide?
The InChIKey is GCFCYOBHVIGAAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N8O3/c1-32(18-7-5-4-6-8-18)26(35)34-13-11-33(12-14-34)24-22-23(30-25(27)31-24)28-16-19(29-22)17-9-10-20(36-2)21(15-17)37-3/h4-10,15-16H,11-14H2,1-3H3,(H2,27,28,30,31).
What are the key properties of 4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]-N-methyl-N-phenylpiperazine-1-carboxamide?
4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]-N-methyl-N-phenylpiperazine-1-carboxamide has a molecular weight of 500.56 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 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-methyl-N-phenylpiperazine-1-carboxamide is sourced from PubChem (CID 11318021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).