2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]-4-methyl-8-[(2S)-1,1,1-trifluoropropan-2-yl]pteridin-7-one

C25H26F3N9O4S — CID 140928020

IUPAC2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]-4-methyl-8-[(2S)-1,1,1-trifluoropropan-2-yl]pteridin-7-one
SMILESCCS(=O)(=O)c1cnc(CNc2nc3c(C)nc(-c4c(OC)ncnc4C4CC4)nc3n([C@@H](C)C(F)(F)F)c2=O)nc1
InChIInChI=1S/C25H26F3N9O4S/c1-5-42(39,40)15-8-29-16(30-9-15)10-31-21-24(38)37(13(3)25(26,27)28)22-18(35-21)12(2)34-20(36-22)17-19(14-6-7-14)32-11-33-23(17)41-4/h8-9,11,13-14H,5-7,10H2,1-4H3,(H,31,35)/t13-/m0/s1
InChIKeyGEYFEVINSOWSIS-ZDUSSCGKSA-N
MW605.60 g/mol
LogP3.16
Rot. Bonds9

About 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]-4-methyl-8-[(2S)-1,1,1-trifluoropropan-2-yl]pteridin-7-one

2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]-4-methyl-8-[(2S)-1,1,1-trifluoropropan-2-yl]pteridin-7-one (PubChem CID 140928020) has the molecular formula C25H26F3N9O4S and a molecular weight of 605.60 g/mol. Its IUPAC name is 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]-4-methyl-8-[(2S)-1,1,1-trifluoropropan-2-yl]pteridin-7-one.

Molecular Properties

Compound Name2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]-4-methyl-8-[(2S)-1,1,1-trifluoropropan-2-yl]pteridin-7-one
PubChem CID140928020
Molecular FormulaC25H26F3N9O4S
Molecular Weight605.60 g/mol
Exact Mass605.18
IUPAC Name2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]-4-methyl-8-[(2S)-1,1,1-trifluoropropan-2-yl]pteridin-7-one
SMILESCCS(=O)(=O)c1cnc(CNc2nc3c(C)nc(-c4c(OC)ncnc4C4CC4)nc3n([C@@H](C)C(F)(F)F)c2=O)nc1
InChIInChI=1S/C25H26F3N9O4S/c1-5-42(39,40)15-8-29-16(30-9-15)10-31-21-24(38)37(13(3)25(26,27)28)22-18(35-21)12(2)34-20(36-22)17-19(14-6-7-14)32-11-33-23(17)41-4/h8-9,11,13-14H,5-7,10H2,1-4H3,(H,31,35)/t13-/m0/s1
InChIKeyGEYFEVINSOWSIS-ZDUSSCGKSA-N
XLogP3.16
TPSA167.63 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.60
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]-4-methyl-8-[(2S)-1,1,1-trifluoropropan-2-yl]pteridin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]-4-methyl-8-[(2S)-1,1,1-trifluoropropan-2-yl]pteridin-7-one?
The IUPAC name of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]-4-methyl-8-[(2S)-1,1,1-trifluoropropan-2-yl]pteridin-7-one (CID 140928020) is 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]-4-methyl-8-[(2S)-1,1,1-trifluoropropan-2-yl]pteridin-7-one.
What is the SMILES notation for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]-4-methyl-8-[(2S)-1,1,1-trifluoropropan-2-yl]pteridin-7-one?
The canonical SMILES for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]-4-methyl-8-[(2S)-1,1,1-trifluoropropan-2-yl]pteridin-7-one is CCS(=O)(=O)c1cnc(CNc2nc3c(C)nc(-c4c(OC)ncnc4C4CC4)nc3n([C@@H](C)C(F)(F)F)c2=O)nc1.
What is the InChIKey of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]-4-methyl-8-[(2S)-1,1,1-trifluoropropan-2-yl]pteridin-7-one?
The InChIKey is GEYFEVINSOWSIS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C25H26F3N9O4S/c1-5-42(39,40)15-8-29-16(30-9-15)10-31-21-24(38)37(13(3)25(26,27)28)22-18(35-21)12(2)34-20(36-22)17-19(14-6-7-14)32-11-33-23(17)41-4/h8-9,11,13-14H,5-7,10H2,1-4H3,(H,31,35)/t13-/m0/s1.
What are the key properties of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]-4-methyl-8-[(2S)-1,1,1-trifluoropropan-2-yl]pteridin-7-one?
2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]-4-methyl-8-[(2S)-1,1,1-trifluoropropan-2-yl]pteridin-7-one has a molecular weight of 605.60 g/mol, XLogP of 3.16, 9 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]-4-methyl-8-[(2S)-1,1,1-trifluoropropan-2-yl]pteridin-7-one is sourced from PubChem (CID 140928020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).