2-(4,6-dicyclopropylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-[(3R)-oxolan-3-yl]pteridin-7-one

C28H30N8O4S — CID 118440415

IUPAC2-(4,6-dicyclopropylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-[(3R)-oxolan-3-yl]pteridin-7-one
SMILESCCS(=O)(=O)c1ccc(CNc2nc3cnc(-c4c(C5CC5)ncnc4C4CC4)nc3n([C@@H]3CCOC3)c2=O)nc1
InChIInChI=1S/C28H30N8O4S/c1-2-41(38,39)20-8-7-18(29-12-20)11-30-26-28(37)36(19-9-10-40-14-19)27-21(34-26)13-31-25(35-27)22-23(16-3-4-16)32-15-33-24(22)17-5-6-17/h7-8,12-13,15-17,19H,2-6,9-11,14H2,1H3,(H,30,34)/t19-/m1/s1
InChIKeyZNUBWRVFSJEYHI-LJQANCHMSA-N
MW574.67 g/mol
LogP3.16
Rot. Bonds9

About 2-(4,6-dicyclopropylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-[(3R)-oxolan-3-yl]pteridin-7-one

2-(4,6-dicyclopropylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-[(3R)-oxolan-3-yl]pteridin-7-one (PubChem CID 118440415) has the molecular formula C28H30N8O4S and a molecular weight of 574.67 g/mol. Its IUPAC name is 2-(4,6-dicyclopropylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-[(3R)-oxolan-3-yl]pteridin-7-one.

Molecular Properties

Compound Name2-(4,6-dicyclopropylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-[(3R)-oxolan-3-yl]pteridin-7-one
PubChem CID118440415
Molecular FormulaC28H30N8O4S
Molecular Weight574.67 g/mol
Exact Mass574.21
IUPAC Name2-(4,6-dicyclopropylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-[(3R)-oxolan-3-yl]pteridin-7-one
SMILESCCS(=O)(=O)c1ccc(CNc2nc3cnc(-c4c(C5CC5)ncnc4C4CC4)nc3n([C@@H]3CCOC3)c2=O)nc1
InChIInChI=1S/C28H30N8O4S/c1-2-41(38,39)20-8-7-18(29-12-20)11-30-26-28(37)36(19-9-10-40-14-19)27-21(34-26)13-31-25(35-27)22-23(16-3-4-16)32-15-33-24(22)17-5-6-17/h7-8,12-13,15-17,19H,2-6,9-11,14H2,1H3,(H,30,34)/t19-/m1/s1
InChIKeyZNUBWRVFSJEYHI-LJQANCHMSA-N
XLogP3.16
TPSA154.74 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.67
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 2-(4,6-dicyclopropylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-[(3R)-oxolan-3-yl]pteridin-7-one?
The IUPAC name of 2-(4,6-dicyclopropylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-[(3R)-oxolan-3-yl]pteridin-7-one (CID 118440415) is 2-(4,6-dicyclopropylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-[(3R)-oxolan-3-yl]pteridin-7-one.
What is the SMILES notation for 2-(4,6-dicyclopropylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-[(3R)-oxolan-3-yl]pteridin-7-one?
The canonical SMILES for 2-(4,6-dicyclopropylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-[(3R)-oxolan-3-yl]pteridin-7-one is CCS(=O)(=O)c1ccc(CNc2nc3cnc(-c4c(C5CC5)ncnc4C4CC4)nc3n([C@@H]3CCOC3)c2=O)nc1.
What is the InChIKey of 2-(4,6-dicyclopropylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-[(3R)-oxolan-3-yl]pteridin-7-one?
The InChIKey is ZNUBWRVFSJEYHI-LJQANCHMSA-N. The full InChI is InChI=1S/C28H30N8O4S/c1-2-41(38,39)20-8-7-18(29-12-20)11-30-26-28(37)36(19-9-10-40-14-19)27-21(34-26)13-31-25(35-27)22-23(16-3-4-16)32-15-33-24(22)17-5-6-17/h7-8,12-13,15-17,19H,2-6,9-11,14H2,1H3,(H,30,34)/t19-/m1/s1.
What are the key properties of 2-(4,6-dicyclopropylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-[(3R)-oxolan-3-yl]pteridin-7-one?
2-(4,6-dicyclopropylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-[(3R)-oxolan-3-yl]pteridin-7-one has a molecular weight of 574.67 g/mol, XLogP of 3.16, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-dicyclopropylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-[(3R)-oxolan-3-yl]pteridin-7-one is sourced from PubChem (CID 118440415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).