2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-propan-2-ylpteridin-7-one

C25H28N8O3S — CID 118440339

IUPAC2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-propan-2-ylpteridin-7-one
SMILESCCS(=O)(=O)c1ccc(CNc2nc3cnc(-c4c(C)ncnc4C4CC4)nc3n(C(C)C)c2=O)nc1
InChIInChI=1S/C25H28N8O3S/c1-5-37(35,36)18-9-8-17(26-11-18)10-27-23-25(34)33(14(2)3)24-19(31-23)12-28-22(32-24)20-15(4)29-13-30-21(20)16-6-7-16/h8-9,11-14,16H,5-7,10H2,1-4H3,(H,27,31)
InChIKeyXIGKBDRHXWMIII-UHFFFAOYSA-N
MW520.62 g/mol
LogP3.21
Rot. Bonds8

About 2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-propan-2-ylpteridin-7-one

2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-propan-2-ylpteridin-7-one (PubChem CID 118440339) has the molecular formula C25H28N8O3S and a molecular weight of 520.62 g/mol. Its IUPAC name is 2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-propan-2-ylpteridin-7-one.

Molecular Properties

Compound Name2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-propan-2-ylpteridin-7-one
PubChem CID118440339
Molecular FormulaC25H28N8O3S
Molecular Weight520.62 g/mol
Exact Mass520.20
IUPAC Name2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-propan-2-ylpteridin-7-one
SMILESCCS(=O)(=O)c1ccc(CNc2nc3cnc(-c4c(C)ncnc4C4CC4)nc3n(C(C)C)c2=O)nc1
InChIInChI=1S/C25H28N8O3S/c1-5-37(35,36)18-9-8-17(26-11-18)10-27-23-25(34)33(14(2)3)24-19(31-23)12-28-22(32-24)20-15(4)29-13-30-21(20)16-6-7-16/h8-9,11-14,16H,5-7,10H2,1-4H3,(H,27,31)
InChIKeyXIGKBDRHXWMIII-UHFFFAOYSA-N
XLogP3.21
TPSA145.51 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.62
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-propan-2-ylpteridin-7-one?
The IUPAC name of 2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-propan-2-ylpteridin-7-one (CID 118440339) is 2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-propan-2-ylpteridin-7-one.
What is the SMILES notation for 2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-propan-2-ylpteridin-7-one?
The canonical SMILES for 2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-propan-2-ylpteridin-7-one is CCS(=O)(=O)c1ccc(CNc2nc3cnc(-c4c(C)ncnc4C4CC4)nc3n(C(C)C)c2=O)nc1.
What is the InChIKey of 2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-propan-2-ylpteridin-7-one?
The InChIKey is XIGKBDRHXWMIII-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N8O3S/c1-5-37(35,36)18-9-8-17(26-11-18)10-27-23-25(34)33(14(2)3)24-19(31-23)12-28-22(32-24)20-15(4)29-13-30-21(20)16-6-7-16/h8-9,11-14,16H,5-7,10H2,1-4H3,(H,27,31).
What are the key properties of 2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-propan-2-ylpteridin-7-one?
2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-propan-2-ylpteridin-7-one has a molecular weight of 520.62 g/mol, XLogP of 3.21, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-propan-2-ylpteridin-7-one is sourced from PubChem (CID 118440339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).