1-[4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone

C26H26ClN7O4 — CID 11249635

IUPAC1-[4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
SMILESCOc1ccc(-c2cnc3nc(N)nc(N4CCN(C(=O)COc5ccc(Cl)cc5)CC4)c3n2)cc1OC
InChIInChI=1S/C26H26ClN7O4/c1-36-20-8-3-16(13-21(20)37-2)19-14-29-24-23(30-19)25(32-26(28)31-24)34-11-9-33(10-12-34)22(35)15-38-18-6-4-17(27)5-7-18/h3-8,13-14H,9-12,15H2,1-2H3,(H2,28,29,31,32)
InChIKeyFKPJPMYUTJJKPR-UHFFFAOYSA-N
MW535.99 g/mol
LogP3.07
Rot. Bonds7

About 1-[4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone

1-[4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone (PubChem CID 11249635) has the molecular formula C26H26ClN7O4 and a molecular weight of 535.99 g/mol. Its IUPAC name is 1-[4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone.

Molecular Properties

Compound Name1-[4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
PubChem CID11249635
Molecular FormulaC26H26ClN7O4
Molecular Weight535.99 g/mol
Exact Mass535.17
IUPAC Name1-[4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
SMILESCOc1ccc(-c2cnc3nc(N)nc(N4CCN(C(=O)COc5ccc(Cl)cc5)CC4)c3n2)cc1OC
InChIInChI=1S/C26H26ClN7O4/c1-36-20-8-3-16(13-21(20)37-2)19-14-29-24-23(30-19)25(32-26(28)31-24)34-11-9-33(10-12-34)22(35)15-38-18-6-4-17(27)5-7-18/h3-8,13-14H,9-12,15H2,1-2H3,(H2,28,29,31,32)
InChIKeyFKPJPMYUTJJKPR-UHFFFAOYSA-N
XLogP3.07
TPSA128.82 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.99
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone?
The IUPAC name of 1-[4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone (CID 11249635) is 1-[4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone.
What is the SMILES notation for 1-[4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone?
The canonical SMILES for 1-[4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone is COc1ccc(-c2cnc3nc(N)nc(N4CCN(C(=O)COc5ccc(Cl)cc5)CC4)c3n2)cc1OC.
What is the InChIKey of 1-[4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone?
The InChIKey is FKPJPMYUTJJKPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN7O4/c1-36-20-8-3-16(13-21(20)37-2)19-14-29-24-23(30-19)25(32-26(28)31-24)34-11-9-33(10-12-34)22(35)15-38-18-6-4-17(27)5-7-18/h3-8,13-14H,9-12,15H2,1-2H3,(H2,28,29,31,32).
What are the key properties of 1-[4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone?
1-[4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone has a molecular weight of 535.99 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone is sourced from PubChem (CID 11249635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).