(7R)-7-ethyl-5,7-dimethyl-2-[5-(1,3-thiazol-2-yl)-1H-pyrazol-4-yl]-8-(3,3,3-trifluoropropyl)pteridin-6-one;(7R)-7-ethyl-2-imidazol-1-yl-5-methyl-8-(oxan-4-yl)-7H-pteridin-6-one;7-ethyl-2-imidazol-1-yl-5-methyl-8-phenyl-7H-pteridin-6-one;2-[2-(4-fluorophenyl)imidazol-1-yl]-5,7,7-trimethyl-8-propan-2-ylpteridin-6-one;9-methyl-13-(2-phenylimidazol-1-yl)-2,9,12,14-tetrazatetracyclo[8.4.0.02,7.03,5]tetradeca-1(14),10,12-trien-8-one

C95H101F4N31O6S — CID 161446872

About (7R)-7-ethyl-5,7-dimethyl-2-[5-(1,3-thiazol-2-yl)-1H-pyrazol-4-yl]-8-(3,3,3-trifluoropropyl)pteridin-6-one;(7R)-7-ethyl-2-imidazol-1-yl-5-methyl-8-(oxan-4-yl)-7H-pteridin-6-one;7-ethyl-2-imidazol-1-yl-5-methyl-8-phenyl-7H-pteridin-6-one;2-[2-(4-fluorophenyl)imidazol-1-yl]-5,7,7-trimethyl-8-propan-2-ylpteridin-6-one;9-methyl-13-(2-phenylimidazol-1-yl)-2,9,12,14-tetrazatetracyclo[8.4.0.02,7.03,5]tetradeca-1(14),10,12-trien-8-one

(7R)-7-ethyl-5,7-dimethyl-2-[5-(1,3-thiazol-2-yl)-1H-pyrazol-4-yl]-8-(3,3,3-trifluoropropyl)pteridin-6-one;(7R)-7-ethyl-2-imidazol-1-yl-5-methyl-8-(oxan-4-yl)-7H-pteridin-6-one;7-ethyl-2-imidazol-1-yl-5-methyl-8-phenyl-7H-pteridin-6-one;2-[2-(4-fluorophenyl)imidazol-1-yl]-5,7,7-trimethyl-8-propan-2-ylpteridin-6-one;9-methyl-13-(2-phenylimidazol-1-yl)-2,9,12,14-tetrazatetracyclo[8.4.0.02,7.03,5]tetradeca-1(14),10,12-trien-8-one (PubChem CID 161446872) has the molecular formula C95H101F4N31O6S and a molecular weight of 1881.12 g/mol. Its IUPAC name is (7R)-7-ethyl-5,7-dimethyl-2-[5-(1,3-thiazol-2-yl)-1H-pyrazol-4-yl]-8-(3,3,3-trifluoropropyl)pteridin-6-one;(7R)-7-ethyl-2-imidazol-1-yl-5-methyl-8-(oxan-4-yl)-7H-pteridin-6-one;7-ethyl-2-imidazol-1-yl-5-methyl-8-phenyl-7H-pteridin-6-one;2-[2-(4-fluorophenyl)imidazol-1-yl]-5,7,7-trimethyl-8-propan-2-ylpteridin-6-one;9-methyl-13-(2-phenylimidazol-1-yl)-2,9,12,14-tetrazatetracyclo[8.4.0.02,7.03,5]tetradeca-1(14),10,12-trien-8-one.

Molecular Properties

• Compound Name: (7R)-7-ethyl-5,7-dimethyl-2-[5-(1,3-thiazol-2-yl)-1H-pyrazol-4-yl]-8-(3,3,3-trifluoropropyl)pteridin-6-one;(7R)-7-ethyl-2-imidazol-1-yl-5-methyl-8-(oxan-4-yl)-7H-pteridin-6-one;7-ethyl-2-imidazol-1-yl-5-methyl-8-phenyl-7H-pteridin-6-one;2-[2-(4-fluorophenyl)imidazol-1-yl]-5,7,7-trimethyl-8-propan-2-ylpteridin-6-one;9-methyl-13-(2-phenylimidazol-1-yl)-2,9,12,14-tetrazatetracyclo[8.4.0.02,7.03,5]tetradeca-1(14),10,12-trien-8-one
• PubChem CID: 161446872
• Molecular Formula: C95H101F4N31O6S
• Molecular Weight: 1881.12 g/mol
• Exact Mass: 1879.82
• IUPAC Name: (7R)-7-ethyl-5,7-dimethyl-2-[5-(1,3-thiazol-2-yl)-1H-pyrazol-4-yl]-8-(3,3,3-trifluoropropyl)pteridin-6-one;(7R)-7-ethyl-2-imidazol-1-yl-5-methyl-8-(oxan-4-yl)-7H-pteridin-6-one;7-ethyl-2-imidazol-1-yl-5-methyl-8-phenyl-7H-pteridin-6-one;2-[2-(4-fluorophenyl)imidazol-1-yl]-5,7,7-trimethyl-8-propan-2-ylpteridin-6-one;9-methyl-13-(2-phenylimidazol-1-yl)-2,9,12,14-tetrazatetracyclo[8.4.0.02,7.03,5]tetradeca-1(14),10,12-trien-8-one
• SMILES: CC(C)N1c2nc(-n3ccnc3-c3ccc(F)cc3)ncc2N(C)C(=O)C1(C)C.CCC1C(=O)N(C)c2cnc(-n3ccnc3)nc2N1c1ccccc1.CC[C@@H]1C(=O)N(C)c2cnc(-n3ccnc3)nc2N1C1CCOCC1.CC[C@]1(C)C(=O)N(C)c2cnc(-c3cn[nH]c3-c3nccs3)nc2N1CCC(F)(F)F.CN1C(=O)C2CC3CC3N2c2nc(-n3ccnc3-c3ccccc3)ncc21
• InChI: InChI=1S/C21H23FN6O.C20H18N6O.C19H20F3N7OS.C18H18N6O.C17H22N6O2/c1-13(2)28-18-16(26(5)19(29)21(28,3)4)12-24-20(25-18)27-11-10-23-17(27)14-6-8-15(22)9-7-14;1-24-16-11-22-20(25-8-7-21-17(25)12-5-3-2-4-6-12)23-18(16)26-14-9-13(14)10-15(26)19(24)27;1-4-18(2)17(30)28(3)12-10-24-14(26-15(12)29(18)7-5-19(20,21)22)11-9-25-27-13(11)16-23-6-8-31-16;1-3-14-17(25)22(2)15-11-20-18(23-10-9-19-12-23)21-16(15)24(14)13-7-5-4-6-8-13;1-3-13-16(24)21(2)14-10-19-17(22-7-6-18-11-22)20-15(14)23(13)12-4-8-25-9-5-12/h6-13H,1-5H3;2-8,11,13-15H,9-10H2,1H3;6,8-10H,4-5,7H2,1-3H3,(H,25,27);4-12,14H,3H2,1-2H3;6-7,10-13H,3-5,8-9H2,1-2H3/t;;18-;;13-/m..1.1/s1
• InChIKey: VZZYBWBIYYHNEO-CCWGMREGSA-N
• XLogP: 13.56
• TPSA: 368.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 32
• Rotatable Bonds: 16
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1881.12
LogP ≤ 5	13.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	32

Frequently Asked Questions

What is the IUPAC name of (7R)-7-ethyl-5,7-dimethyl-2-[5-(1,3-thiazol-2-yl)-1H-pyrazol-4-yl]-8-(3,3,3-trifluoropropyl)pteridin-6-one;(7R)-7-ethyl-2-imidazol-1-yl-5-methyl-8-(oxan-4-yl)-7H-pteridin-6-one;7-ethyl-2-imidazol-1-yl-5-methyl-8-phenyl-7H-pteridin-6-one;2-[2-(4-fluorophenyl)imidazol-1-yl]-5,7,7-trimethyl-8-propan-2-ylpteridin-6-one;9-methyl-13-(2-phenylimidazol-1-yl)-2,9,12,14-tetrazatetracyclo[8.4.0.02,7.03,5]tetradeca-1(14),10,12-trien-8-one?

The IUPAC name of (7R)-7-ethyl-5,7-dimethyl-2-[5-(1,3-thiazol-2-yl)-1H-pyrazol-4-yl]-8-(3,3,3-trifluoropropyl)pteridin-6-one;(7R)-7-ethyl-2-imidazol-1-yl-5-methyl-8-(oxan-4-yl)-7H-pteridin-6-one;7-ethyl-2-imidazol-1-yl-5-methyl-8-phenyl-7H-pteridin-6-one;2-[2-(4-fluorophenyl)imidazol-1-yl]-5,7,7-trimethyl-8-propan-2-ylpteridin-6-one;9-methyl-13-(2-phenylimidazol-1-yl)-2,9,12,14-tetrazatetracyclo[8.4.0.02,7.03,5]tetradeca-1(14),10,12-trien-8-one (CID 161446872) is (7R)-7-ethyl-5,7-dimethyl-2-[5-(1,3-thiazol-2-yl)-1H-pyrazol-4-yl]-8-(3,3,3-trifluoropropyl)pteridin-6-one;(7R)-7-ethyl-2-imidazol-1-yl-5-methyl-8-(oxan-4-yl)-7H-pteridin-6-one;7-ethyl-2-imidazol-1-yl-5-methyl-8-phenyl-7H-pteridin-6-one;2-[2-(4-fluorophenyl)imidazol-1-yl]-5,7,7-trimethyl-8-propan-2-ylpteridin-6-one;9-methyl-13-(2-phenylimidazol-1-yl)-2,9,12,14-tetrazatetracyclo[8.4.0.02,7.03,5]tetradeca-1(14),10,12-trien-8-one.

What is the SMILES notation for (7R)-7-ethyl-5,7-dimethyl-2-[5-(1,3-thiazol-2-yl)-1H-pyrazol-4-yl]-8-(3,3,3-trifluoropropyl)pteridin-6-one;(7R)-7-ethyl-2-imidazol-1-yl-5-methyl-8-(oxan-4-yl)-7H-pteridin-6-one;7-ethyl-2-imidazol-1-yl-5-methyl-8-phenyl-7H-pteridin-6-one;2-[2-(4-fluorophenyl)imidazol-1-yl]-5,7,7-trimethyl-8-propan-2-ylpteridin-6-one;9-methyl-13-(2-phenylimidazol-1-yl)-2,9,12,14-tetrazatetracyclo[8.4.0.02,7.03,5]tetradeca-1(14),10,12-trien-8-one?

The canonical SMILES for (7R)-7-ethyl-5,7-dimethyl-2-[5-(1,3-thiazol-2-yl)-1H-pyrazol-4-yl]-8-(3,3,3-trifluoropropyl)pteridin-6-one;(7R)-7-ethyl-2-imidazol-1-yl-5-methyl-8-(oxan-4-yl)-7H-pteridin-6-one;7-ethyl-2-imidazol-1-yl-5-methyl-8-phenyl-7H-pteridin-6-one;2-[2-(4-fluorophenyl)imidazol-1-yl]-5,7,7-trimethyl-8-propan-2-ylpteridin-6-one;9-methyl-13-(2-phenylimidazol-1-yl)-2,9,12,14-tetrazatetracyclo[8.4.0.02,7.03,5]tetradeca-1(14),10,12-trien-8-one is CC(C)N1c2nc(-n3ccnc3-c3ccc(F)cc3)ncc2N(C)C(=O)C1(C)C.CCC1C(=O)N(C)c2cnc(-n3ccnc3)nc2N1c1ccccc1.CC[C@@H]1C(=O)N(C)c2cnc(-n3ccnc3)nc2N1C1CCOCC1.CC[C@]1(C)C(=O)N(C)c2cnc(-c3cn[nH]c3-c3nccs3)nc2N1CCC(F)(F)F.CN1C(=O)C2CC3CC3N2c2nc(-n3ccnc3-c3ccccc3)ncc21.

What is the InChIKey of (7R)-7-ethyl-5,7-dimethyl-2-[5-(1,3-thiazol-2-yl)-1H-pyrazol-4-yl]-8-(3,3,3-trifluoropropyl)pteridin-6-one;(7R)-7-ethyl-2-imidazol-1-yl-5-methyl-8-(oxan-4-yl)-7H-pteridin-6-one;7-ethyl-2-imidazol-1-yl-5-methyl-8-phenyl-7H-pteridin-6-one;2-[2-(4-fluorophenyl)imidazol-1-yl]-5,7,7-trimethyl-8-propan-2-ylpteridin-6-one;9-methyl-13-(2-phenylimidazol-1-yl)-2,9,12,14-tetrazatetracyclo[8.4.0.02,7.03,5]tetradeca-1(14),10,12-trien-8-one?

The InChIKey is VZZYBWBIYYHNEO-CCWGMREGSA-N. The full InChI is InChI=1S/C21H23FN6O.C20H18N6O.C19H20F3N7OS.C18H18N6O.C17H22N6O2/c1-13(2)28-18-16(26(5)19(29)21(28,3)4)12-24-20(25-18)27-11-10-23-17(27)14-6-8-15(22)9-7-14;1-24-16-11-22-20(25-8-7-21-17(25)12-5-3-2-4-6-12)23-18(16)26-14-9-13(14)10-15(26)19(24)27;1-4-18(2)17(30)28(3)12-10-24-14(26-15(12)29(18)7-5-19(20,21)22)11-9-25-27-13(11)16-23-6-8-31-16;1-3-14-17(25)22(2)15-11-20-18(23-10-9-19-12-23)21-16(15)24(14)13-7-5-4-6-8-13;1-3-13-16(24)21(2)14-10-19-17(22-7-6-18-11-22)20-15(14)23(13)12-4-8-25-9-5-12/h6-13H,1-5H3;2-8,11,13-15H,9-10H2,1H3;6,8-10H,4-5,7H2,1-3H3,(H,25,27);4-12,14H,3H2,1-2H3;6-7,10-13H,3-5,8-9H2,1-2H3/t;;18-;;13-/m..1.1/s1.

What are the key properties of (7R)-7-ethyl-5,7-dimethyl-2-[5-(1,3-thiazol-2-yl)-1H-pyrazol-4-yl]-8-(3,3,3-trifluoropropyl)pteridin-6-one;(7R)-7-ethyl-2-imidazol-1-yl-5-methyl-8-(oxan-4-yl)-7H-pteridin-6-one;7-ethyl-2-imidazol-1-yl-5-methyl-8-phenyl-7H-pteridin-6-one;2-[2-(4-fluorophenyl)imidazol-1-yl]-5,7,7-trimethyl-8-propan-2-ylpteridin-6-one;9-methyl-13-(2-phenylimidazol-1-yl)-2,9,12,14-tetrazatetracyclo[8.4.0.02,7.03,5]tetradeca-1(14),10,12-trien-8-one?

(7R)-7-ethyl-5,7-dimethyl-2-[5-(1,3-thiazol-2-yl)-1H-pyrazol-4-yl]-8-(3,3,3-trifluoropropyl)pteridin-6-one;(7R)-7-ethyl-2-imidazol-1-yl-5-methyl-8-(oxan-4-yl)-7H-pteridin-6-one;7-ethyl-2-imidazol-1-yl-5-methyl-8-phenyl-7H-pteridin-6-one;2-[2-(4-fluorophenyl)imidazol-1-yl]-5,7,7-trimethyl-8-propan-2-ylpteridin-6-one;9-methyl-13-(2-phenylimidazol-1-yl)-2,9,12,14-tetrazatetracyclo[8.4.0.02,7.03,5]tetradeca-1(14),10,12-trien-8-one has a molecular weight of 1881.12 g/mol, XLogP of 13.56, 16 rotatable bonds, 1 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-7-ethyl-5,7-dimethyl-2-[5-(1,3-thiazol-2-yl)-1H-pyrazol-4-yl]-8-(3,3,3-trifluoropropyl)pteridin-6-one;(7R)-7-ethyl-2-imidazol-1-yl-5-methyl-8-(oxan-4-yl)-7H-pteridin-6-one;7-ethyl-2-imidazol-1-yl-5-methyl-8-phenyl-7H-pteridin-6-one;2-[2-(4-fluorophenyl)imidazol-1-yl]-5,7,7-trimethyl-8-propan-2-ylpteridin-6-one;9-methyl-13-(2-phenylimidazol-1-yl)-2,9,12,14-tetrazatetracyclo[8.4.0.02,7.03,5]tetradeca-1(14),10,12-trien-8-one is sourced from PubChem (CID 161446872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).