3-[2-(3-methoxyanilino)-6-methyl-7-oxopteridin-8-yl]propanenitrile

C17H16N6O2 — CID 3234394

IUPAC3-[2-(3-methoxyanilino)-6-methyl-7-oxopteridin-8-yl]propanenitrile
SMILESCOc1cccc(Nc2ncc3nc(C)c(=O)n(CCC#N)c3n2)c1
InChIInChI=1S/C17H16N6O2/c1-11-16(24)23(8-4-7-18)15-14(20-11)10-19-17(22-15)21-12-5-3-6-13(9-12)25-2/h3,5-6,9-10H,4,8H2,1-2H3,(H,19,21,22)
InChIKeyCHYCPHNXHGMPBZ-UHFFFAOYSA-N
MW336.36 g/mol
LogP2.16
Rot. Bonds5

About 3-[2-(3-methoxyanilino)-6-methyl-7-oxopteridin-8-yl]propanenitrile

3-[2-(3-methoxyanilino)-6-methyl-7-oxopteridin-8-yl]propanenitrile (PubChem CID 3234394) has the molecular formula C17H16N6O2 and a molecular weight of 336.36 g/mol. Its IUPAC name is 3-[2-(3-methoxyanilino)-6-methyl-7-oxopteridin-8-yl]propanenitrile.

Molecular Properties

Compound Name3-[2-(3-methoxyanilino)-6-methyl-7-oxopteridin-8-yl]propanenitrile
PubChem CID3234394
Molecular FormulaC17H16N6O2
Molecular Weight336.36 g/mol
Exact Mass336.13
IUPAC Name3-[2-(3-methoxyanilino)-6-methyl-7-oxopteridin-8-yl]propanenitrile
SMILESCOc1cccc(Nc2ncc3nc(C)c(=O)n(CCC#N)c3n2)c1
InChIInChI=1S/C17H16N6O2/c1-11-16(24)23(8-4-7-18)15-14(20-11)10-19-17(22-15)21-12-5-3-6-13(9-12)25-2/h3,5-6,9-10H,4,8H2,1-2H3,(H,19,21,22)
InChIKeyCHYCPHNXHGMPBZ-UHFFFAOYSA-N
XLogP2.16
TPSA105.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-methoxyanilino)-6-methyl-7-oxopteridin-8-yl]propanenitrile?
The IUPAC name of 3-[2-(3-methoxyanilino)-6-methyl-7-oxopteridin-8-yl]propanenitrile (CID 3234394) is 3-[2-(3-methoxyanilino)-6-methyl-7-oxopteridin-8-yl]propanenitrile.
What is the SMILES notation for 3-[2-(3-methoxyanilino)-6-methyl-7-oxopteridin-8-yl]propanenitrile?
The canonical SMILES for 3-[2-(3-methoxyanilino)-6-methyl-7-oxopteridin-8-yl]propanenitrile is COc1cccc(Nc2ncc3nc(C)c(=O)n(CCC#N)c3n2)c1.
What is the InChIKey of 3-[2-(3-methoxyanilino)-6-methyl-7-oxopteridin-8-yl]propanenitrile?
The InChIKey is CHYCPHNXHGMPBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O2/c1-11-16(24)23(8-4-7-18)15-14(20-11)10-19-17(22-15)21-12-5-3-6-13(9-12)25-2/h3,5-6,9-10H,4,8H2,1-2H3,(H,19,21,22).
What are the key properties of 3-[2-(3-methoxyanilino)-6-methyl-7-oxopteridin-8-yl]propanenitrile?
3-[2-(3-methoxyanilino)-6-methyl-7-oxopteridin-8-yl]propanenitrile has a molecular weight of 336.36 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-methoxyanilino)-6-methyl-7-oxopteridin-8-yl]propanenitrile is sourced from PubChem (CID 3234394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).