3-[2-anilino-8-[(3-methoxyphenyl)methyl]-7-oxopteridin-6-yl]benzonitrile

C27H20N6O2 — CID 3233285

IUPAC3-[2-anilino-8-[(3-methoxyphenyl)methyl]-7-oxopteridin-6-yl]benzonitrile
SMILESCOc1cccc(Cn2c(=O)c(-c3cccc(C#N)c3)nc3cnc(Nc4ccccc4)nc32)c1
InChIInChI=1S/C27H20N6O2/c1-35-22-12-6-8-19(14-22)17-33-25-23(16-29-27(32-25)30-21-10-3-2-4-11-21)31-24(26(33)34)20-9-5-7-18(13-20)15-28/h2-14,16H,17H2,1H3,(H,29,30,32)
InChIKeyDVGYGNAFONKJSK-UHFFFAOYSA-N
MW460.50 g/mol
LogP4.53
Rot. Bonds6

About 3-[2-anilino-8-[(3-methoxyphenyl)methyl]-7-oxopteridin-6-yl]benzonitrile

3-[2-anilino-8-[(3-methoxyphenyl)methyl]-7-oxopteridin-6-yl]benzonitrile (PubChem CID 3233285) has the molecular formula C27H20N6O2 and a molecular weight of 460.50 g/mol. Its IUPAC name is 3-[2-anilino-8-[(3-methoxyphenyl)methyl]-7-oxopteridin-6-yl]benzonitrile.

Molecular Properties

Compound Name3-[2-anilino-8-[(3-methoxyphenyl)methyl]-7-oxopteridin-6-yl]benzonitrile
PubChem CID3233285
Molecular FormulaC27H20N6O2
Molecular Weight460.50 g/mol
Exact Mass460.16
IUPAC Name3-[2-anilino-8-[(3-methoxyphenyl)methyl]-7-oxopteridin-6-yl]benzonitrile
SMILESCOc1cccc(Cn2c(=O)c(-c3cccc(C#N)c3)nc3cnc(Nc4ccccc4)nc32)c1
InChIInChI=1S/C27H20N6O2/c1-35-22-12-6-8-19(14-22)17-33-25-23(16-29-27(32-25)30-21-10-3-2-4-11-21)31-24(26(33)34)20-9-5-7-18(13-20)15-28/h2-14,16H,17H2,1H3,(H,29,30,32)
InChIKeyDVGYGNAFONKJSK-UHFFFAOYSA-N
XLogP4.53
TPSA105.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.50
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[2-anilino-8-[(3-methoxyphenyl)methyl]-7-oxopteridin-6-yl]benzonitrile?
The IUPAC name of 3-[2-anilino-8-[(3-methoxyphenyl)methyl]-7-oxopteridin-6-yl]benzonitrile (CID 3233285) is 3-[2-anilino-8-[(3-methoxyphenyl)methyl]-7-oxopteridin-6-yl]benzonitrile.
What is the SMILES notation for 3-[2-anilino-8-[(3-methoxyphenyl)methyl]-7-oxopteridin-6-yl]benzonitrile?
The canonical SMILES for 3-[2-anilino-8-[(3-methoxyphenyl)methyl]-7-oxopteridin-6-yl]benzonitrile is COc1cccc(Cn2c(=O)c(-c3cccc(C#N)c3)nc3cnc(Nc4ccccc4)nc32)c1.
What is the InChIKey of 3-[2-anilino-8-[(3-methoxyphenyl)methyl]-7-oxopteridin-6-yl]benzonitrile?
The InChIKey is DVGYGNAFONKJSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N6O2/c1-35-22-12-6-8-19(14-22)17-33-25-23(16-29-27(32-25)30-21-10-3-2-4-11-21)31-24(26(33)34)20-9-5-7-18(13-20)15-28/h2-14,16H,17H2,1H3,(H,29,30,32).
What are the key properties of 3-[2-anilino-8-[(3-methoxyphenyl)methyl]-7-oxopteridin-6-yl]benzonitrile?
3-[2-anilino-8-[(3-methoxyphenyl)methyl]-7-oxopteridin-6-yl]benzonitrile has a molecular weight of 460.50 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-anilino-8-[(3-methoxyphenyl)methyl]-7-oxopteridin-6-yl]benzonitrile is sourced from PubChem (CID 3233285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).