2-(ethylamino)-6-(1-methylindol-3-yl)-8-(thiophen-2-ylmethyl)pteridin-7-one

C22H20N6OS — CID 3233929

IUPAC2-(ethylamino)-6-(1-methylindol-3-yl)-8-(thiophen-2-ylmethyl)pteridin-7-one
SMILESCCNc1ncc2nc(-c3cn(C)c4ccccc34)c(=O)n(Cc3cccs3)c2n1
InChIInChI=1S/C22H20N6OS/c1-3-23-22-24-11-17-20(26-22)28(12-14-7-6-10-30-14)21(29)19(25-17)16-13-27(2)18-9-5-4-8-15(16)18/h4-11,13H,3,12H2,1-2H3,(H,23,24,26)
InChIKeyKBKLNWIBNAKHCL-UHFFFAOYSA-N
MW416.51 g/mol
LogP3.89
Rot. Bonds5

About 2-(ethylamino)-6-(1-methylindol-3-yl)-8-(thiophen-2-ylmethyl)pteridin-7-one

2-(ethylamino)-6-(1-methylindol-3-yl)-8-(thiophen-2-ylmethyl)pteridin-7-one (PubChem CID 3233929) has the molecular formula C22H20N6OS and a molecular weight of 416.51 g/mol. Its IUPAC name is 2-(ethylamino)-6-(1-methylindol-3-yl)-8-(thiophen-2-ylmethyl)pteridin-7-one.

Molecular Properties

Compound Name2-(ethylamino)-6-(1-methylindol-3-yl)-8-(thiophen-2-ylmethyl)pteridin-7-one
PubChem CID3233929
Molecular FormulaC22H20N6OS
Molecular Weight416.51 g/mol
Exact Mass416.14
IUPAC Name2-(ethylamino)-6-(1-methylindol-3-yl)-8-(thiophen-2-ylmethyl)pteridin-7-one
SMILESCCNc1ncc2nc(-c3cn(C)c4ccccc34)c(=O)n(Cc3cccs3)c2n1
InChIInChI=1S/C22H20N6OS/c1-3-23-22-24-11-17-20(26-22)28(12-14-7-6-10-30-14)21(29)19(25-17)16-13-27(2)18-9-5-4-8-15(16)18/h4-11,13H,3,12H2,1-2H3,(H,23,24,26)
InChIKeyKBKLNWIBNAKHCL-UHFFFAOYSA-N
XLogP3.89
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(ethylamino)-6-(1-methylindol-3-yl)-8-(thiophen-2-ylmethyl)pteridin-7-one?
The IUPAC name of 2-(ethylamino)-6-(1-methylindol-3-yl)-8-(thiophen-2-ylmethyl)pteridin-7-one (CID 3233929) is 2-(ethylamino)-6-(1-methylindol-3-yl)-8-(thiophen-2-ylmethyl)pteridin-7-one.
What is the SMILES notation for 2-(ethylamino)-6-(1-methylindol-3-yl)-8-(thiophen-2-ylmethyl)pteridin-7-one?
The canonical SMILES for 2-(ethylamino)-6-(1-methylindol-3-yl)-8-(thiophen-2-ylmethyl)pteridin-7-one is CCNc1ncc2nc(-c3cn(C)c4ccccc34)c(=O)n(Cc3cccs3)c2n1.
What is the InChIKey of 2-(ethylamino)-6-(1-methylindol-3-yl)-8-(thiophen-2-ylmethyl)pteridin-7-one?
The InChIKey is KBKLNWIBNAKHCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6OS/c1-3-23-22-24-11-17-20(26-22)28(12-14-7-6-10-30-14)21(29)19(25-17)16-13-27(2)18-9-5-4-8-15(16)18/h4-11,13H,3,12H2,1-2H3,(H,23,24,26).
What are the key properties of 2-(ethylamino)-6-(1-methylindol-3-yl)-8-(thiophen-2-ylmethyl)pteridin-7-one?
2-(ethylamino)-6-(1-methylindol-3-yl)-8-(thiophen-2-ylmethyl)pteridin-7-one has a molecular weight of 416.51 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylamino)-6-(1-methylindol-3-yl)-8-(thiophen-2-ylmethyl)pteridin-7-one is sourced from PubChem (CID 3233929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).