2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one

C27H27F3N8O4S — CID 118440444

IUPAC2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one
SMILESCCS(=O)(=O)c1ccc(CNc2nc3cnc(-c4c(OC)ncnc4C4CC4)nc3n([C@H](C3CC3)C(F)(F)F)c2=O)nc1
InChIInChI=1S/C27H27F3N8O4S/c1-3-43(40,41)17-9-8-16(31-11-17)10-32-23-26(39)38(21(15-6-7-15)27(28,29)30)24-18(36-23)12-33-22(37-24)19-20(14-4-5-14)34-13-35-25(19)42-2/h8-9,11-15,21H,3-7,10H2,1-2H3,(H,32,36)/t21-/m1/s1
InChIKeyQZVXOKNSCBKFRN-OAQYLSRUSA-N
MW616.63 g/mol
LogP3.84
Rot. Bonds10

About 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one

2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one (PubChem CID 118440444) has the molecular formula C27H27F3N8O4S and a molecular weight of 616.63 g/mol. Its IUPAC name is 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one.

Molecular Properties

Compound Name2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one
PubChem CID118440444
Molecular FormulaC27H27F3N8O4S
Molecular Weight616.63 g/mol
Exact Mass616.18
IUPAC Name2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one
SMILESCCS(=O)(=O)c1ccc(CNc2nc3cnc(-c4c(OC)ncnc4C4CC4)nc3n([C@H](C3CC3)C(F)(F)F)c2=O)nc1
InChIInChI=1S/C27H27F3N8O4S/c1-3-43(40,41)17-9-8-16(31-11-17)10-32-23-26(39)38(21(15-6-7-15)27(28,29)30)24-18(36-23)12-33-22(37-24)19-20(14-4-5-14)34-13-35-25(19)42-2/h8-9,11-15,21H,3-7,10H2,1-2H3,(H,32,36)/t21-/m1/s1
InChIKeyQZVXOKNSCBKFRN-OAQYLSRUSA-N
XLogP3.84
TPSA154.74 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.63
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]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)-8-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one?
The IUPAC name of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one (CID 118440444) is 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one.
What is the SMILES notation for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one?
The canonical SMILES for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one is CCS(=O)(=O)c1ccc(CNc2nc3cnc(-c4c(OC)ncnc4C4CC4)nc3n([C@H](C3CC3)C(F)(F)F)c2=O)nc1.
What is the InChIKey of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one?
The InChIKey is QZVXOKNSCBKFRN-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H27F3N8O4S/c1-3-43(40,41)17-9-8-16(31-11-17)10-32-23-26(39)38(21(15-6-7-15)27(28,29)30)24-18(36-23)12-33-22(37-24)19-20(14-4-5-14)34-13-35-25(19)42-2/h8-9,11-15,21H,3-7,10H2,1-2H3,(H,32,36)/t21-/m1/s1.
What are the key properties of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one?
2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one has a molecular weight of 616.63 g/mol, XLogP of 3.84, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one is sourced from PubChem (CID 118440444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).