2-(4,6-dicyclopropylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-[(2S)-1-methoxypropan-2-yl]pteridin-7-one

C28H32N8O4S — CID 118440359

IUPAC2-(4,6-dicyclopropylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-[(2S)-1-methoxypropan-2-yl]pteridin-7-one
SMILESCCS(=O)(=O)c1ccc(CNc2nc3cnc(-c4c(C5CC5)ncnc4C4CC4)nc3n([C@@H](C)COC)c2=O)nc1
InChIInChI=1S/C28H32N8O4S/c1-4-41(38,39)20-10-9-19(29-12-20)11-30-26-28(37)36(16(2)14-40-3)27-21(34-26)13-31-25(35-27)22-23(17-5-6-17)32-15-33-24(22)18-7-8-18/h9-10,12-13,15-18H,4-8,11,14H2,1-3H3,(H,30,34)/t16-/m0/s1
InChIKeyCQKMEBYUVKEAQH-INIZCTEOSA-N
MW576.68 g/mol
LogP3.41
Rot. Bonds11

About 2-(4,6-dicyclopropylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-[(2S)-1-methoxypropan-2-yl]pteridin-7-one

2-(4,6-dicyclopropylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-[(2S)-1-methoxypropan-2-yl]pteridin-7-one (PubChem CID 118440359) has the molecular formula C28H32N8O4S and a molecular weight of 576.68 g/mol. Its IUPAC name is 2-(4,6-dicyclopropylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-[(2S)-1-methoxypropan-2-yl]pteridin-7-one.

Molecular Properties

Compound Name2-(4,6-dicyclopropylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-[(2S)-1-methoxypropan-2-yl]pteridin-7-one
PubChem CID118440359
Molecular FormulaC28H32N8O4S
Molecular Weight576.68 g/mol
Exact Mass576.23
IUPAC Name2-(4,6-dicyclopropylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-[(2S)-1-methoxypropan-2-yl]pteridin-7-one
SMILESCCS(=O)(=O)c1ccc(CNc2nc3cnc(-c4c(C5CC5)ncnc4C4CC4)nc3n([C@@H](C)COC)c2=O)nc1
InChIInChI=1S/C28H32N8O4S/c1-4-41(38,39)20-10-9-19(29-12-20)11-30-26-28(37)36(16(2)14-40-3)27-21(34-26)13-31-25(35-27)22-23(17-5-6-17)32-15-33-24(22)18-7-8-18/h9-10,12-13,15-18H,4-8,11,14H2,1-3H3,(H,30,34)/t16-/m0/s1
InChIKeyCQKMEBYUVKEAQH-INIZCTEOSA-N
XLogP3.41
TPSA154.74 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.68
LogP ≤ 53.41
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-[(2S)-1-methoxypropan-2-yl]pteridin-7-one?
The IUPAC name of 2-(4,6-dicyclopropylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-[(2S)-1-methoxypropan-2-yl]pteridin-7-one (CID 118440359) is 2-(4,6-dicyclopropylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-[(2S)-1-methoxypropan-2-yl]pteridin-7-one.
What is the SMILES notation for 2-(4,6-dicyclopropylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-[(2S)-1-methoxypropan-2-yl]pteridin-7-one?
The canonical SMILES for 2-(4,6-dicyclopropylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-[(2S)-1-methoxypropan-2-yl]pteridin-7-one is CCS(=O)(=O)c1ccc(CNc2nc3cnc(-c4c(C5CC5)ncnc4C4CC4)nc3n([C@@H](C)COC)c2=O)nc1.
What is the InChIKey of 2-(4,6-dicyclopropylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-[(2S)-1-methoxypropan-2-yl]pteridin-7-one?
The InChIKey is CQKMEBYUVKEAQH-INIZCTEOSA-N. The full InChI is InChI=1S/C28H32N8O4S/c1-4-41(38,39)20-10-9-19(29-12-20)11-30-26-28(37)36(16(2)14-40-3)27-21(34-26)13-31-25(35-27)22-23(17-5-6-17)32-15-33-24(22)18-7-8-18/h9-10,12-13,15-18H,4-8,11,14H2,1-3H3,(H,30,34)/t16-/m0/s1.
What are the key properties of 2-(4,6-dicyclopropylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-[(2S)-1-methoxypropan-2-yl]pteridin-7-one?
2-(4,6-dicyclopropylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-[(2S)-1-methoxypropan-2-yl]pteridin-7-one has a molecular weight of 576.68 g/mol, XLogP of 3.41, 11 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-[(2S)-1-methoxypropan-2-yl]pteridin-7-one is sourced from PubChem (CID 118440359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).