8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-propylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one

C28H32N8O3S — CID 118440506

IUPAC8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-propylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one
SMILESCCCS(=O)(=O)c1ccc(CNc2nc3cnc(-c4c(C)ncnc4C4CC4)nc3n([C@@H](C)C3CC3)c2=O)nc1
InChIInChI=1S/C28H32N8O3S/c1-4-11-40(38,39)21-10-9-20(29-13-21)12-30-26-28(37)36(17(3)18-5-6-18)27-22(34-26)14-31-25(35-27)23-16(2)32-15-33-24(23)19-7-8-19/h9-10,13-15,17-19H,4-8,11-12H2,1-3H3,(H,30,34)/t17-/m0/s1
InChIKeyOMYCGFXMCDDHSG-KRWDZBQOSA-N
MW560.68 g/mol
LogP3.99
Rot. Bonds10

About 8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-propylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one

8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-propylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one (PubChem CID 118440506) has the molecular formula C28H32N8O3S and a molecular weight of 560.68 g/mol. Its IUPAC name is 8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-propylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one.

Molecular Properties

Compound Name8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-propylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one
PubChem CID118440506
Molecular FormulaC28H32N8O3S
Molecular Weight560.68 g/mol
Exact Mass560.23
IUPAC Name8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-propylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one
SMILESCCCS(=O)(=O)c1ccc(CNc2nc3cnc(-c4c(C)ncnc4C4CC4)nc3n([C@@H](C)C3CC3)c2=O)nc1
InChIInChI=1S/C28H32N8O3S/c1-4-11-40(38,39)21-10-9-20(29-13-21)12-30-26-28(37)36(17(3)18-5-6-18)27-22(34-26)14-31-25(35-27)23-16(2)32-15-33-24(23)19-7-8-19/h9-10,13-15,17-19H,4-8,11-12H2,1-3H3,(H,30,34)/t17-/m0/s1
InChIKeyOMYCGFXMCDDHSG-KRWDZBQOSA-N
XLogP3.99
TPSA145.51 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.68
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-propylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one?
The IUPAC name of 8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-propylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one (CID 118440506) is 8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-propylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one.
What is the SMILES notation for 8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-propylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one?
The canonical SMILES for 8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-propylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one is CCCS(=O)(=O)c1ccc(CNc2nc3cnc(-c4c(C)ncnc4C4CC4)nc3n([C@@H](C)C3CC3)c2=O)nc1.
What is the InChIKey of 8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-propylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one?
The InChIKey is OMYCGFXMCDDHSG-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H32N8O3S/c1-4-11-40(38,39)21-10-9-20(29-13-21)12-30-26-28(37)36(17(3)18-5-6-18)27-22(34-26)14-31-25(35-27)23-16(2)32-15-33-24(23)19-7-8-19/h9-10,13-15,17-19H,4-8,11-12H2,1-3H3,(H,30,34)/t17-/m0/s1.
What are the key properties of 8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-propylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one?
8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-propylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one has a molecular weight of 560.68 g/mol, XLogP of 3.99, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-propylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one is sourced from PubChem (CID 118440506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).