5-[(4'S,8R)-2'-amino-3-(1,1-difluoroethyl)-1',4'-dimethyl-6'-oxospiro[bicyclo[4.2.0]octa-1(6),2,4-triene-8,5'-pyrimidine]-4'-yl]thiophene-2-carbonitrile;3-[(4S,5S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;(6S)-2-amino-3,6-dimethyl-6-(4-pyrimidin-5-yl-2-pyridinyl)-5H-pyrimidin-4-one;1-[4-(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)butyl]-3-propan-2-ylurea;5-[5-[(4S)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile;2,3-dihydro-1-benzofuran

C104H108F4N24O7S2 — CID 159734085

About 5-[(4'S,8R)-2'-amino-3-(1,1-difluoroethyl)-1',4'-dimethyl-6'-oxospiro[bicyclo[4.2.0]octa-1(6),2,4-triene-8,5'-pyrimidine]-4'-yl]thiophene-2-carbonitrile;3-[(4S,5S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;(6S)-2-amino-3,6-dimethyl-6-(4-pyrimidin-5-yl-2-pyridinyl)-5H-pyrimidin-4-one;1-[4-(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)butyl]-3-propan-2-ylurea;5-[5-[(4S)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile;2,3-dihydro-1-benzofuran

5-[(4'S,8R)-2'-amino-3-(1,1-difluoroethyl)-1',4'-dimethyl-6'-oxospiro[bicyclo[4.2.0]octa-1(6),2,4-triene-8,5'-pyrimidine]-4'-yl]thiophene-2-carbonitrile;3-[(4S,5S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;(6S)-2-amino-3,6-dimethyl-6-(4-pyrimidin-5-yl-2-pyridinyl)-5H-pyrimidin-4-one;1-[4-(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)butyl]-3-propan-2-ylurea;5-[5-[(4S)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile;2,3-dihydro-1-benzofuran (PubChem CID 159734085) has the molecular formula C104H108F4N24O7S2 and a molecular weight of 1946.29 g/mol. Its IUPAC name is 5-[(4'S,8R)-2'-amino-3-(1,1-difluoroethyl)-1',4'-dimethyl-6'-oxospiro[bicyclo[4.2.0]octa-1(6),2,4-triene-8,5'-pyrimidine]-4'-yl]thiophene-2-carbonitrile;3-[(4S,5S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;(6S)-2-amino-3,6-dimethyl-6-(4-pyrimidin-5-yl-2-pyridinyl)-5H-pyrimidin-4-one;1-[4-(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)butyl]-3-propan-2-ylurea;5-[5-[(4S)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile;2,3-dihydro-1-benzofuran.

Molecular Properties

• Compound Name: 5-[(4'S,8R)-2'-amino-3-(1,1-difluoroethyl)-1',4'-dimethyl-6'-oxospiro[bicyclo[4.2.0]octa-1(6),2,4-triene-8,5'-pyrimidine]-4'-yl]thiophene-2-carbonitrile;3-[(4S,5S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;(6S)-2-amino-3,6-dimethyl-6-(4-pyrimidin-5-yl-2-pyridinyl)-5H-pyrimidin-4-one;1-[4-(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)butyl]-3-propan-2-ylurea;5-[5-[(4S)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile;2,3-dihydro-1-benzofuran
• PubChem CID: 159734085
• Molecular Formula: C104H108F4N24O7S2
• Molecular Weight: 1946.29 g/mol
• Exact Mass: 1944.82
• IUPAC Name: 5-[(4'S,8R)-2'-amino-3-(1,1-difluoroethyl)-1',4'-dimethyl-6'-oxospiro[bicyclo[4.2.0]octa-1(6),2,4-triene-8,5'-pyrimidine]-4'-yl]thiophene-2-carbonitrile;3-[(4S,5S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;(6S)-2-amino-3,6-dimethyl-6-(4-pyrimidin-5-yl-2-pyridinyl)-5H-pyrimidin-4-one;1-[4-(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)butyl]-3-propan-2-ylurea;5-[5-[(4S)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile;2,3-dihydro-1-benzofuran
• SMILES: CC(C)NC(=O)NCCCCN1C(=O)C(c2ccccc2)(c2ccccc2)N=C1N.CC1C(=O)N(C)C(N)=N[C@]1(C)c1cc(-c2cncc(C#N)c2)cs1.CN1C(=O)C[C@@](C)(c2cc(-c3cncnc3)ccn2)N=C1N.CN1C(=O)[C@@H](c2ccc(C(C)(F)F)cc2)[C@@](C)(c2cccc(C#N)c2)N=C1N.CN1C(=O)[C@@]2(Cc3ccc(C(C)(F)F)cc32)[C@@](C)(c2ccc(C#N)s2)N=C1N.c1ccc2c(c1)CCO2
• InChI: InChI=1S/C23H29N5O2.C21H20F2N4O.C20H18F2N4OS.C17H17N5OS.C15H16N6O.C8H8O/c1-17(2)26-22(30)25-15-9-10-16-28-20(29)23(27-21(28)24,18-11-5-3-6-12-18)19-13-7-4-8-14-19;1-20(16-6-4-5-13(11-16)12-24)17(18(28)27(3)19(25)26-20)14-7-9-15(10-8-14)21(2,22)23;1-18(15-7-6-13(10-23)28-15)20(16(27)26(3)17(24)25-18)9-11-4-5-12(8-14(11)20)19(2,21)22;1-10-15(23)22(3)16(19)21-17(10,2)14-5-13(9-24-14)12-4-11(6-18)7-20-8-12;1-15(6-13(22)21(2)14(16)20-15)12-5-10(3-4-19-12)11-7-17-9-18-8-11;1-2-4-8-7(3-1)5-6-9-8/h3-8,11-14,17H,9-10,15-16H2,1-2H3,(H2,24,27)(H2,25,26,30);4-11,17H,1-3H3,(H2,25,26);4-8H,9H2,1-3H3,(H2,24,25);4-5,7-10H,1-3H3,(H2,19,21);3-5,7-9H,6H2,1-2H3,(H2,16,20);1-4H,5-6H2/t;17-,20-;18-,20+;10?,17-;15-;/m.1100./s1
• InChIKey: NBPPQXPRWFQYFE-WUYRNLEPSA-N
• XLogP: 14.13
• TPSA: 466.74 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 26
• Rotatable Bonds: 17
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1946.29
LogP ≤ 5	14.13
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(4'S,8R)-2'-amino-3-(1,1-difluoroethyl)-1',4'-dimethyl-6'-oxospiro[bicyclo[4.2.0]octa-1(6),2,4-triene-8,5'-pyrimidine]-4'-yl]thiophene-2-carbonitrile;3-[(4S,5S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;(6S)-2-amino-3,6-dimethyl-6-(4-pyrimidin-5-yl-2-pyridinyl)-5H-pyrimidin-4-one;1-[4-(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)butyl]-3-propan-2-ylurea;5-[5-[(4S)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile;2,3-dihydro-1-benzofuran?

The IUPAC name of 5-[(4'S,8R)-2'-amino-3-(1,1-difluoroethyl)-1',4'-dimethyl-6'-oxospiro[bicyclo[4.2.0]octa-1(6),2,4-triene-8,5'-pyrimidine]-4'-yl]thiophene-2-carbonitrile;3-[(4S,5S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;(6S)-2-amino-3,6-dimethyl-6-(4-pyrimidin-5-yl-2-pyridinyl)-5H-pyrimidin-4-one;1-[4-(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)butyl]-3-propan-2-ylurea;5-[5-[(4S)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile;2,3-dihydro-1-benzofuran (CID 159734085) is 5-[(4'S,8R)-2'-amino-3-(1,1-difluoroethyl)-1',4'-dimethyl-6'-oxospiro[bicyclo[4.2.0]octa-1(6),2,4-triene-8,5'-pyrimidine]-4'-yl]thiophene-2-carbonitrile;3-[(4S,5S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;(6S)-2-amino-3,6-dimethyl-6-(4-pyrimidin-5-yl-2-pyridinyl)-5H-pyrimidin-4-one;1-[4-(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)butyl]-3-propan-2-ylurea;5-[5-[(4S)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile;2,3-dihydro-1-benzofuran.

What is the SMILES notation for 5-[(4'S,8R)-2'-amino-3-(1,1-difluoroethyl)-1',4'-dimethyl-6'-oxospiro[bicyclo[4.2.0]octa-1(6),2,4-triene-8,5'-pyrimidine]-4'-yl]thiophene-2-carbonitrile;3-[(4S,5S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;(6S)-2-amino-3,6-dimethyl-6-(4-pyrimidin-5-yl-2-pyridinyl)-5H-pyrimidin-4-one;1-[4-(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)butyl]-3-propan-2-ylurea;5-[5-[(4S)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile;2,3-dihydro-1-benzofuran?

The canonical SMILES for 5-[(4'S,8R)-2'-amino-3-(1,1-difluoroethyl)-1',4'-dimethyl-6'-oxospiro[bicyclo[4.2.0]octa-1(6),2,4-triene-8,5'-pyrimidine]-4'-yl]thiophene-2-carbonitrile;3-[(4S,5S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;(6S)-2-amino-3,6-dimethyl-6-(4-pyrimidin-5-yl-2-pyridinyl)-5H-pyrimidin-4-one;1-[4-(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)butyl]-3-propan-2-ylurea;5-[5-[(4S)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile;2,3-dihydro-1-benzofuran is CC(C)NC(=O)NCCCCN1C(=O)C(c2ccccc2)(c2ccccc2)N=C1N.CC1C(=O)N(C)C(N)=N[C@]1(C)c1cc(-c2cncc(C#N)c2)cs1.CN1C(=O)C[C@@](C)(c2cc(-c3cncnc3)ccn2)N=C1N.CN1C(=O)[C@@H](c2ccc(C(C)(F)F)cc2)[C@@](C)(c2cccc(C#N)c2)N=C1N.CN1C(=O)[C@@]2(Cc3ccc(C(C)(F)F)cc32)[C@@](C)(c2ccc(C#N)s2)N=C1N.c1ccc2c(c1)CCO2.

What is the InChIKey of 5-[(4'S,8R)-2'-amino-3-(1,1-difluoroethyl)-1',4'-dimethyl-6'-oxospiro[bicyclo[4.2.0]octa-1(6),2,4-triene-8,5'-pyrimidine]-4'-yl]thiophene-2-carbonitrile;3-[(4S,5S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;(6S)-2-amino-3,6-dimethyl-6-(4-pyrimidin-5-yl-2-pyridinyl)-5H-pyrimidin-4-one;1-[4-(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)butyl]-3-propan-2-ylurea;5-[5-[(4S)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile;2,3-dihydro-1-benzofuran?

The InChIKey is NBPPQXPRWFQYFE-WUYRNLEPSA-N. The full InChI is InChI=1S/C23H29N5O2.C21H20F2N4O.C20H18F2N4OS.C17H17N5OS.C15H16N6O.C8H8O/c1-17(2)26-22(30)25-15-9-10-16-28-20(29)23(27-21(28)24,18-11-5-3-6-12-18)19-13-7-4-8-14-19;1-20(16-6-4-5-13(11-16)12-24)17(18(28)27(3)19(25)26-20)14-7-9-15(10-8-14)21(2,22)23;1-18(15-7-6-13(10-23)28-15)20(16(27)26(3)17(24)25-18)9-11-4-5-12(8-14(11)20)19(2,21)22;1-10-15(23)22(3)16(19)21-17(10,2)14-5-13(9-24-14)12-4-11(6-18)7-20-8-12;1-15(6-13(22)21(2)14(16)20-15)12-5-10(3-4-19-12)11-7-17-9-18-8-11;1-2-4-8-7(3-1)5-6-9-8/h3-8,11-14,17H,9-10,15-16H2,1-2H3,(H2,24,27)(H2,25,26,30);4-11,17H,1-3H3,(H2,25,26);4-8H,9H2,1-3H3,(H2,24,25);4-5,7-10H,1-3H3,(H2,19,21);3-5,7-9H,6H2,1-2H3,(H2,16,20);1-4H,5-6H2/t;17-,20-;18-,20+;10?,17-;15-;/m.1100./s1.

What are the key properties of 5-[(4'S,8R)-2'-amino-3-(1,1-difluoroethyl)-1',4'-dimethyl-6'-oxospiro[bicyclo[4.2.0]octa-1(6),2,4-triene-8,5'-pyrimidine]-4'-yl]thiophene-2-carbonitrile;3-[(4S,5S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;(6S)-2-amino-3,6-dimethyl-6-(4-pyrimidin-5-yl-2-pyridinyl)-5H-pyrimidin-4-one;1-[4-(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)butyl]-3-propan-2-ylurea;5-[5-[(4S)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile;2,3-dihydro-1-benzofuran?

5-[(4'S,8R)-2'-amino-3-(1,1-difluoroethyl)-1',4'-dimethyl-6'-oxospiro[bicyclo[4.2.0]octa-1(6),2,4-triene-8,5'-pyrimidine]-4'-yl]thiophene-2-carbonitrile;3-[(4S,5S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;(6S)-2-amino-3,6-dimethyl-6-(4-pyrimidin-5-yl-2-pyridinyl)-5H-pyrimidin-4-one;1-[4-(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)butyl]-3-propan-2-ylurea;5-[5-[(4S)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile;2,3-dihydro-1-benzofuran has a molecular weight of 1946.29 g/mol, XLogP of 14.13, 17 rotatable bonds, 7 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4'S,8R)-2'-amino-3-(1,1-difluoroethyl)-1',4'-dimethyl-6'-oxospiro[bicyclo[4.2.0]octa-1(6),2,4-triene-8,5'-pyrimidine]-4'-yl]thiophene-2-carbonitrile;3-[(4S,5S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;(6S)-2-amino-3,6-dimethyl-6-(4-pyrimidin-5-yl-2-pyridinyl)-5H-pyrimidin-4-one;1-[4-(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)butyl]-3-propan-2-ylurea;5-[5-[(4S)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile;2,3-dihydro-1-benzofuran is sourced from PubChem (CID 159734085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).