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

C28H38N8O4S — CID 118440412

IUPAC8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[[1-(2-methoxyethylsulfonyl)piperidin-4-yl]methylamino]pteridin-7-one
SMILESCOCCS(=O)(=O)N1CCC(CNc2nc3cnc(-c4c(C)ncnc4C4CC4)nc3n([C@@H](C)C3CC3)c2=O)CC1
InChIInChI=1S/C28H38N8O4S/c1-17-23(24(21-6-7-21)32-16-31-17)25-30-15-22-27(34-25)36(18(2)20-4-5-20)28(37)26(33-22)29-14-19-8-10-35(11-9-19)41(38,39)13-12-40-3/h15-16,18-21H,4-14H2,1-3H3,(H,29,33)/t18-/m0/s1
InChIKeyCPGYGHLSRZXXGU-SFHVURJKSA-N
MW582.73 g/mol
LogP2.90
Rot. Bonds11

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

8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[[1-(2-methoxyethylsulfonyl)piperidin-4-yl]methylamino]pteridin-7-one (PubChem CID 118440412) has the molecular formula C28H38N8O4S and a molecular weight of 582.73 g/mol. Its IUPAC name is 8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[[1-(2-methoxyethylsulfonyl)piperidin-4-yl]methylamino]pteridin-7-one.

Molecular Properties

Compound Name8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[[1-(2-methoxyethylsulfonyl)piperidin-4-yl]methylamino]pteridin-7-one
PubChem CID118440412
Molecular FormulaC28H38N8O4S
Molecular Weight582.73 g/mol
Exact Mass582.27
IUPAC Name8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[[1-(2-methoxyethylsulfonyl)piperidin-4-yl]methylamino]pteridin-7-one
SMILESCOCCS(=O)(=O)N1CCC(CNc2nc3cnc(-c4c(C)ncnc4C4CC4)nc3n([C@@H](C)C3CC3)c2=O)CC1
InChIInChI=1S/C28H38N8O4S/c1-17-23(24(21-6-7-21)32-16-31-17)25-30-15-22-27(34-25)36(18(2)20-4-5-20)28(37)26(33-22)29-14-19-8-10-35(11-9-19)41(38,39)13-12-40-3/h15-16,18-21H,4-14H2,1-3H3,(H,29,33)/t18-/m0/s1
InChIKeyCPGYGHLSRZXXGU-SFHVURJKSA-N
XLogP2.90
TPSA145.09 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.73
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[[1-(2-methoxyethylsulfonyl)piperidin-4-yl]methylamino]pteridin-7-one with MolForge

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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-[[1-(2-methoxyethylsulfonyl)piperidin-4-yl]methylamino]pteridin-7-one?
The IUPAC name of 8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[[1-(2-methoxyethylsulfonyl)piperidin-4-yl]methylamino]pteridin-7-one (CID 118440412) is 8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[[1-(2-methoxyethylsulfonyl)piperidin-4-yl]methylamino]pteridin-7-one.
What is the SMILES notation for 8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[[1-(2-methoxyethylsulfonyl)piperidin-4-yl]methylamino]pteridin-7-one?
The canonical SMILES for 8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[[1-(2-methoxyethylsulfonyl)piperidin-4-yl]methylamino]pteridin-7-one is COCCS(=O)(=O)N1CCC(CNc2nc3cnc(-c4c(C)ncnc4C4CC4)nc3n([C@@H](C)C3CC3)c2=O)CC1.
What is the InChIKey of 8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[[1-(2-methoxyethylsulfonyl)piperidin-4-yl]methylamino]pteridin-7-one?
The InChIKey is CPGYGHLSRZXXGU-SFHVURJKSA-N. The full InChI is InChI=1S/C28H38N8O4S/c1-17-23(24(21-6-7-21)32-16-31-17)25-30-15-22-27(34-25)36(18(2)20-4-5-20)28(37)26(33-22)29-14-19-8-10-35(11-9-19)41(38,39)13-12-40-3/h15-16,18-21H,4-14H2,1-3H3,(H,29,33)/t18-/m0/s1.
What are the key properties of 8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[[1-(2-methoxyethylsulfonyl)piperidin-4-yl]methylamino]pteridin-7-one?
8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[[1-(2-methoxyethylsulfonyl)piperidin-4-yl]methylamino]pteridin-7-one has a molecular weight of 582.73 g/mol, XLogP of 2.90, 11 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-[[1-(2-methoxyethylsulfonyl)piperidin-4-yl]methylamino]pteridin-7-one is sourced from PubChem (CID 118440412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).