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;3-[(4S,5R)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;5-[5-[(4S)-2-amino-5-(2,3-dihydro-1-benzofuran-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile;(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

C124H124F6N28O8S2 — CID 157199279

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;3-[(4S,5R)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;5-[5-[(4S)-2-amino-5-(2,3-dihydro-1-benzofuran-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile;(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-[(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;3-[(4S,5R)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;5-[5-[(4S)-2-amino-5-(2,3-dihydro-1-benzofuran-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile;(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 (PubChem CID 157199279) has the molecular formula C124H124F6N28O8S2 and a molecular weight of 2312.67 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;3-[(4S,5R)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;5-[5-[(4S)-2-amino-5-(2,3-dihydro-1-benzofuran-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile;(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.

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;3-[(4S,5R)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;5-[5-[(4S)-2-amino-5-(2,3-dihydro-1-benzofuran-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile;(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
• PubChem CID: 157199279
• Molecular Formula: C124H124F6N28O8S2
• Molecular Weight: 2312.67 g/mol
• Exact Mass: 2310.95
• 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;3-[(4S,5R)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;5-[5-[(4S)-2-amino-5-(2,3-dihydro-1-benzofuran-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile;(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
• SMILES: CC(C)NC(=O)NCCCCN1C(=O)C(c2ccccc2)(c2ccccc2)N=C1N.CN1C(=O)C(c2ccc3c(c2)CCO3)[C@@](C)(c2cc(-c3cncc(C#N)c3)cs2)N=C1N.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.CN1C(=O)[C@H](c2ccc(C(C)(F)F)cc2)[C@@](C)(c2cccc(C#N)c2)N=C1N
• InChI: InChI=1S/C24H21N5O2S.C23H29N5O2.2C21H20F2N4O.C20H18F2N4OS.C15H16N6O/c1-24(20-9-18(13-32-20)17-7-14(10-25)11-27-12-17)21(22(30)29(2)23(26)28-24)16-3-4-19-15(8-16)5-6-31-19;1-17(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;2*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;1-15(6-13(22)21(2)14(16)20-15)12-5-10(3-4-19-12)11-7-17-9-18-8-11/h3-4,7-9,11-13,21H,5-6H2,1-2H3,(H2,26,28);3-8,11-14,17H,9-10,15-16H2,1-2H3,(H2,24,27)(H2,25,26,30);2*4-11,17H,1-3H3,(H2,25,26);4-8H,9H2,1-3H3,(H2,24,25);3-5,7-9H,6H2,1-2H3,(H2,16,20)/t21?,24-;;17-,20+;17-,20-;18-,20+;15-/m1.0110/s1
• InChIKey: AQPOBIMEDWQVBD-YJWOCZLISA-N
• XLogP: 17.05
• TPSA: 549.22 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 30
• Rotatable Bonds: 21
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2312.67
LogP ≤ 5	17.05
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	30

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;3-[(4S,5R)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;5-[5-[(4S)-2-amino-5-(2,3-dihydro-1-benzofuran-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile;(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?

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;3-[(4S,5R)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;5-[5-[(4S)-2-amino-5-(2,3-dihydro-1-benzofuran-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile;(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 (CID 157199279) 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;3-[(4S,5R)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;5-[5-[(4S)-2-amino-5-(2,3-dihydro-1-benzofuran-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile;(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.

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;3-[(4S,5R)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;5-[5-[(4S)-2-amino-5-(2,3-dihydro-1-benzofuran-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile;(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?

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;3-[(4S,5R)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;5-[5-[(4S)-2-amino-5-(2,3-dihydro-1-benzofuran-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile;(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 is CC(C)NC(=O)NCCCCN1C(=O)C(c2ccccc2)(c2ccccc2)N=C1N.CN1C(=O)C(c2ccc3c(c2)CCO3)[C@@](C)(c2cc(-c3cncc(C#N)c3)cs2)N=C1N.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.CN1C(=O)[C@H](c2ccc(C(C)(F)F)cc2)[C@@](C)(c2cccc(C#N)c2)N=C1N.

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;3-[(4S,5R)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;5-[5-[(4S)-2-amino-5-(2,3-dihydro-1-benzofuran-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile;(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?

The InChIKey is AQPOBIMEDWQVBD-YJWOCZLISA-N. The full InChI is InChI=1S/C24H21N5O2S.C23H29N5O2.2C21H20F2N4O.C20H18F2N4OS.C15H16N6O/c1-24(20-9-18(13-32-20)17-7-14(10-25)11-27-12-17)21(22(30)29(2)23(26)28-24)16-3-4-19-15(8-16)5-6-31-19;1-17(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;2*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;1-15(6-13(22)21(2)14(16)20-15)12-5-10(3-4-19-12)11-7-17-9-18-8-11/h3-4,7-9,11-13,21H,5-6H2,1-2H3,(H2,26,28);3-8,11-14,17H,9-10,15-16H2,1-2H3,(H2,24,27)(H2,25,26,30);2*4-11,17H,1-3H3,(H2,25,26);4-8H,9H2,1-3H3,(H2,24,25);3-5,7-9H,6H2,1-2H3,(H2,16,20)/t21?,24-;;17-,20+;17-,20-;18-,20+;15-/m1.0110/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;3-[(4S,5R)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;5-[5-[(4S)-2-amino-5-(2,3-dihydro-1-benzofuran-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile;(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-[(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;3-[(4S,5R)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;5-[5-[(4S)-2-amino-5-(2,3-dihydro-1-benzofuran-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile;(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 has a molecular weight of 2312.67 g/mol, XLogP of 17.05, 21 rotatable bonds, 8 hydrogen bond donors, and 30 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;3-[(4S,5R)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;5-[5-[(4S)-2-amino-5-(2,3-dihydro-1-benzofuran-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile;(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 is sourced from PubChem (CID 157199279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).