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

C21H25N7O3 — CID 69451906

IUPAC1-[1-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazin-2-yl]propan-1-one
SMILESCCC(=O)C1CNCCN1c1nc(N)nc2ncc(-c3ccc(OC)c(OC)c3)nc12
InChIInChI=1S/C21H25N7O3/c1-4-15(29)14-11-23-7-8-28(14)20-18-19(26-21(22)27-20)24-10-13(25-18)12-5-6-16(30-2)17(9-12)31-3/h5-6,9-10,14,23H,4,7-8,11H2,1-3H3,(H2,22,24,26,27)
InChIKeyCHNGRBITYQUHQT-UHFFFAOYSA-N
MW423.48 g/mol
LogP1.44
Rot. Bonds6

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

1-[1-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazin-2-yl]propan-1-one (PubChem CID 69451906) has the molecular formula C21H25N7O3 and a molecular weight of 423.48 g/mol. Its IUPAC name is 1-[1-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazin-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[1-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazin-2-yl]propan-1-one
PubChem CID69451906
Molecular FormulaC21H25N7O3
Molecular Weight423.48 g/mol
Exact Mass423.20
IUPAC Name1-[1-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazin-2-yl]propan-1-one
SMILESCCC(=O)C1CNCCN1c1nc(N)nc2ncc(-c3ccc(OC)c(OC)c3)nc12
InChIInChI=1S/C21H25N7O3/c1-4-15(29)14-11-23-7-8-28(14)20-18-19(26-21(22)27-20)24-10-13(25-18)12-5-6-16(30-2)17(9-12)31-3/h5-6,9-10,14,23H,4,7-8,11H2,1-3H3,(H2,22,24,26,27)
InChIKeyCHNGRBITYQUHQT-UHFFFAOYSA-N
XLogP1.44
TPSA128.38 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.48
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazin-2-yl]propan-1-one?
The IUPAC name of 1-[1-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazin-2-yl]propan-1-one (CID 69451906) is 1-[1-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazin-2-yl]propan-1-one.
What is the SMILES notation for 1-[1-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazin-2-yl]propan-1-one?
The canonical SMILES for 1-[1-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazin-2-yl]propan-1-one is CCC(=O)C1CNCCN1c1nc(N)nc2ncc(-c3ccc(OC)c(OC)c3)nc12.
What is the InChIKey of 1-[1-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazin-2-yl]propan-1-one?
The InChIKey is CHNGRBITYQUHQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7O3/c1-4-15(29)14-11-23-7-8-28(14)20-18-19(26-21(22)27-20)24-10-13(25-18)12-5-6-16(30-2)17(9-12)31-3/h5-6,9-10,14,23H,4,7-8,11H2,1-3H3,(H2,22,24,26,27).
What are the key properties of 1-[1-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazin-2-yl]propan-1-one?
1-[1-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazin-2-yl]propan-1-one has a molecular weight of 423.48 g/mol, XLogP of 1.44, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazin-2-yl]propan-1-one is sourced from PubChem (CID 69451906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).