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

C25H25N7O3 — CID 11374836

IUPAC[4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazin-1-yl]-phenylmethanone
SMILESCOc1ccc(-c2cnc3nc(N)nc(N4CCN(C(=O)c5ccccc5)CC4)c3n2)cc1OC
InChIInChI=1S/C25H25N7O3/c1-34-19-9-8-17(14-20(19)35-2)18-15-27-22-21(28-18)23(30-25(26)29-22)31-10-12-32(13-11-31)24(33)16-6-4-3-5-7-16/h3-9,14-15H,10-13H2,1-2H3,(H2,26,27,29,30)
InChIKeyFFXNHSOPIGMKMH-UHFFFAOYSA-N
MW471.52 g/mol
LogP2.65
Rot. Bonds5

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

[4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazin-1-yl]-phenylmethanone (PubChem CID 11374836) has the molecular formula C25H25N7O3 and a molecular weight of 471.52 g/mol. Its IUPAC name is [4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazin-1-yl]-phenylmethanone
PubChem CID11374836
Molecular FormulaC25H25N7O3
Molecular Weight471.52 g/mol
Exact Mass471.20
IUPAC Name[4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazin-1-yl]-phenylmethanone
SMILESCOc1ccc(-c2cnc3nc(N)nc(N4CCN(C(=O)c5ccccc5)CC4)c3n2)cc1OC
InChIInChI=1S/C25H25N7O3/c1-34-19-9-8-17(14-20(19)35-2)18-15-27-22-21(28-18)23(30-25(26)29-22)31-10-12-32(13-11-31)24(33)16-6-4-3-5-7-16/h3-9,14-15H,10-13H2,1-2H3,(H2,26,27,29,30)
InChIKeyFFXNHSOPIGMKMH-UHFFFAOYSA-N
XLogP2.65
TPSA119.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.52
LogP ≤ 52.65
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]piperazin-1-yl]-phenylmethanone?
The IUPAC name of [4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazin-1-yl]-phenylmethanone (CID 11374836) is [4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazin-1-yl]-phenylmethanone.
What is the SMILES notation for [4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazin-1-yl]-phenylmethanone?
The canonical SMILES for [4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazin-1-yl]-phenylmethanone is COc1ccc(-c2cnc3nc(N)nc(N4CCN(C(=O)c5ccccc5)CC4)c3n2)cc1OC.
What is the InChIKey of [4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazin-1-yl]-phenylmethanone?
The InChIKey is FFXNHSOPIGMKMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7O3/c1-34-19-9-8-17(14-20(19)35-2)18-15-27-22-21(28-18)23(30-25(26)29-22)31-10-12-32(13-11-31)24(33)16-6-4-3-5-7-16/h3-9,14-15H,10-13H2,1-2H3,(H2,26,27,29,30).
What are the key properties of [4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazin-1-yl]-phenylmethanone?
[4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazin-1-yl]-phenylmethanone has a molecular weight of 471.52 g/mol, XLogP of 2.65, 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]piperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 11374836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).