2-(2-amino-4-cyclopropyl-6-methylpyrimidin-5-yl)-8-[(1R)-1-cyclopropylethyl]-6-[2-(5-ethylsulfonyl-2-pyridinyl)ethyl]pteridin-7-one

C28H32N8O3S — CID 147427679

IUPAC2-(2-amino-4-cyclopropyl-6-methylpyrimidin-5-yl)-8-[(1R)-1-cyclopropylethyl]-6-[2-(5-ethylsulfonyl-2-pyridinyl)ethyl]pteridin-7-one
SMILESCCS(=O)(=O)c1ccc(CCc2nc3cnc(-c4c(C)nc(N)nc4C4CC4)nc3n([C@H](C)C3CC3)c2=O)nc1
InChIInChI=1S/C28H32N8O3S/c1-4-40(38,39)20-11-9-19(30-13-20)10-12-21-27(37)36(16(3)17-5-6-17)26-22(33-21)14-31-25(35-26)23-15(2)32-28(29)34-24(23)18-7-8-18/h9,11,13-14,16-18H,4-8,10,12H2,1-3H3,(H2,29,32,34)/t16-/m1/s1
InChIKeyDTSJLSLDXBZNQS-MRXNPFEDSA-N
MW560.68 g/mol
LogP3.36
Rot. Bonds9

About 2-(2-amino-4-cyclopropyl-6-methylpyrimidin-5-yl)-8-[(1R)-1-cyclopropylethyl]-6-[2-(5-ethylsulfonyl-2-pyridinyl)ethyl]pteridin-7-one

2-(2-amino-4-cyclopropyl-6-methylpyrimidin-5-yl)-8-[(1R)-1-cyclopropylethyl]-6-[2-(5-ethylsulfonyl-2-pyridinyl)ethyl]pteridin-7-one (PubChem CID 147427679) has the molecular formula C28H32N8O3S and a molecular weight of 560.68 g/mol. Its IUPAC name is 2-(2-amino-4-cyclopropyl-6-methylpyrimidin-5-yl)-8-[(1R)-1-cyclopropylethyl]-6-[2-(5-ethylsulfonyl-2-pyridinyl)ethyl]pteridin-7-one.

Molecular Properties

Compound Name2-(2-amino-4-cyclopropyl-6-methylpyrimidin-5-yl)-8-[(1R)-1-cyclopropylethyl]-6-[2-(5-ethylsulfonyl-2-pyridinyl)ethyl]pteridin-7-one
PubChem CID147427679
Molecular FormulaC28H32N8O3S
Molecular Weight560.68 g/mol
Exact Mass560.23
IUPAC Name2-(2-amino-4-cyclopropyl-6-methylpyrimidin-5-yl)-8-[(1R)-1-cyclopropylethyl]-6-[2-(5-ethylsulfonyl-2-pyridinyl)ethyl]pteridin-7-one
SMILESCCS(=O)(=O)c1ccc(CCc2nc3cnc(-c4c(C)nc(N)nc4C4CC4)nc3n([C@H](C)C3CC3)c2=O)nc1
InChIInChI=1S/C28H32N8O3S/c1-4-40(38,39)20-11-9-19(30-13-20)10-12-21-27(37)36(16(3)17-5-6-17)26-22(33-21)14-31-25(35-26)23-15(2)32-28(29)34-24(23)18-7-8-18/h9,11,13-14,16-18H,4-8,10,12H2,1-3H3,(H2,29,32,34)/t16-/m1/s1
InChIKeyDTSJLSLDXBZNQS-MRXNPFEDSA-N
XLogP3.36
TPSA159.50 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.68
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-4-cyclopropyl-6-methylpyrimidin-5-yl)-8-[(1R)-1-cyclopropylethyl]-6-[2-(5-ethylsulfonyl-2-pyridinyl)ethyl]pteridin-7-one?
The IUPAC name of 2-(2-amino-4-cyclopropyl-6-methylpyrimidin-5-yl)-8-[(1R)-1-cyclopropylethyl]-6-[2-(5-ethylsulfonyl-2-pyridinyl)ethyl]pteridin-7-one (CID 147427679) is 2-(2-amino-4-cyclopropyl-6-methylpyrimidin-5-yl)-8-[(1R)-1-cyclopropylethyl]-6-[2-(5-ethylsulfonyl-2-pyridinyl)ethyl]pteridin-7-one.
What is the SMILES notation for 2-(2-amino-4-cyclopropyl-6-methylpyrimidin-5-yl)-8-[(1R)-1-cyclopropylethyl]-6-[2-(5-ethylsulfonyl-2-pyridinyl)ethyl]pteridin-7-one?
The canonical SMILES for 2-(2-amino-4-cyclopropyl-6-methylpyrimidin-5-yl)-8-[(1R)-1-cyclopropylethyl]-6-[2-(5-ethylsulfonyl-2-pyridinyl)ethyl]pteridin-7-one is CCS(=O)(=O)c1ccc(CCc2nc3cnc(-c4c(C)nc(N)nc4C4CC4)nc3n([C@H](C)C3CC3)c2=O)nc1.
What is the InChIKey of 2-(2-amino-4-cyclopropyl-6-methylpyrimidin-5-yl)-8-[(1R)-1-cyclopropylethyl]-6-[2-(5-ethylsulfonyl-2-pyridinyl)ethyl]pteridin-7-one?
The InChIKey is DTSJLSLDXBZNQS-MRXNPFEDSA-N. The full InChI is InChI=1S/C28H32N8O3S/c1-4-40(38,39)20-11-9-19(30-13-20)10-12-21-27(37)36(16(3)17-5-6-17)26-22(33-21)14-31-25(35-26)23-15(2)32-28(29)34-24(23)18-7-8-18/h9,11,13-14,16-18H,4-8,10,12H2,1-3H3,(H2,29,32,34)/t16-/m1/s1.
What are the key properties of 2-(2-amino-4-cyclopropyl-6-methylpyrimidin-5-yl)-8-[(1R)-1-cyclopropylethyl]-6-[2-(5-ethylsulfonyl-2-pyridinyl)ethyl]pteridin-7-one?
2-(2-amino-4-cyclopropyl-6-methylpyrimidin-5-yl)-8-[(1R)-1-cyclopropylethyl]-6-[2-(5-ethylsulfonyl-2-pyridinyl)ethyl]pteridin-7-one has a molecular weight of 560.68 g/mol, XLogP of 3.36, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-4-cyclopropyl-6-methylpyrimidin-5-yl)-8-[(1R)-1-cyclopropylethyl]-6-[2-(5-ethylsulfonyl-2-pyridinyl)ethyl]pteridin-7-one is sourced from PubChem (CID 147427679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).