6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-propan-2-yl-2-(4-propan-2-ylpyrimidin-5-yl)pteridin-7-one

C24H28N8O3S — CID 118440473

IUPAC6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-propan-2-yl-2-(4-propan-2-ylpyrimidin-5-yl)pteridin-7-one
SMILESCCS(=O)(=O)c1ccc(CNc2nc3cnc(-c4cncnc4C(C)C)nc3n(C(C)C)c2=O)nc1
InChIInChI=1S/C24H28N8O3S/c1-6-36(34,35)17-8-7-16(26-10-17)9-27-22-24(33)32(15(4)5)23-19(30-22)12-28-21(31-23)18-11-25-13-29-20(18)14(2)3/h7-8,10-15H,6,9H2,1-5H3,(H,27,30)
InChIKeySOJVINDXUAZELV-UHFFFAOYSA-N
MW508.61 g/mol
LogP3.15
Rot. Bonds8

About 6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-propan-2-yl-2-(4-propan-2-ylpyrimidin-5-yl)pteridin-7-one

6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-propan-2-yl-2-(4-propan-2-ylpyrimidin-5-yl)pteridin-7-one (PubChem CID 118440473) has the molecular formula C24H28N8O3S and a molecular weight of 508.61 g/mol. Its IUPAC name is 6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-propan-2-yl-2-(4-propan-2-ylpyrimidin-5-yl)pteridin-7-one.

Molecular Properties

Compound Name6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-propan-2-yl-2-(4-propan-2-ylpyrimidin-5-yl)pteridin-7-one
PubChem CID118440473
Molecular FormulaC24H28N8O3S
Molecular Weight508.61 g/mol
Exact Mass508.20
IUPAC Name6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-propan-2-yl-2-(4-propan-2-ylpyrimidin-5-yl)pteridin-7-one
SMILESCCS(=O)(=O)c1ccc(CNc2nc3cnc(-c4cncnc4C(C)C)nc3n(C(C)C)c2=O)nc1
InChIInChI=1S/C24H28N8O3S/c1-6-36(34,35)17-8-7-16(26-10-17)9-27-22-24(33)32(15(4)5)23-19(30-22)12-28-21(31-23)18-11-25-13-29-20(18)14(2)3/h7-8,10-15H,6,9H2,1-5H3,(H,27,30)
InChIKeySOJVINDXUAZELV-UHFFFAOYSA-N
XLogP3.15
TPSA145.51 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.61
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-propan-2-yl-2-(4-propan-2-ylpyrimidin-5-yl)pteridin-7-one?
The IUPAC name of 6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-propan-2-yl-2-(4-propan-2-ylpyrimidin-5-yl)pteridin-7-one (CID 118440473) is 6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-propan-2-yl-2-(4-propan-2-ylpyrimidin-5-yl)pteridin-7-one.
What is the SMILES notation for 6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-propan-2-yl-2-(4-propan-2-ylpyrimidin-5-yl)pteridin-7-one?
The canonical SMILES for 6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-propan-2-yl-2-(4-propan-2-ylpyrimidin-5-yl)pteridin-7-one is CCS(=O)(=O)c1ccc(CNc2nc3cnc(-c4cncnc4C(C)C)nc3n(C(C)C)c2=O)nc1.
What is the InChIKey of 6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-propan-2-yl-2-(4-propan-2-ylpyrimidin-5-yl)pteridin-7-one?
The InChIKey is SOJVINDXUAZELV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N8O3S/c1-6-36(34,35)17-8-7-16(26-10-17)9-27-22-24(33)32(15(4)5)23-19(30-22)12-28-21(31-23)18-11-25-13-29-20(18)14(2)3/h7-8,10-15H,6,9H2,1-5H3,(H,27,30).
What are the key properties of 6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-propan-2-yl-2-(4-propan-2-ylpyrimidin-5-yl)pteridin-7-one?
6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-propan-2-yl-2-(4-propan-2-ylpyrimidin-5-yl)pteridin-7-one has a molecular weight of 508.61 g/mol, XLogP of 3.15, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-propan-2-yl-2-(4-propan-2-ylpyrimidin-5-yl)pteridin-7-one is sourced from PubChem (CID 118440473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).