1-[2-(2-aminopyrimidin-4-yl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;N-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]acetamide;1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyrimidin-4-ylbenzimidazol-5-yl]propan-1-one;N-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]acetamide;1-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyrimidin-4-ylbenzimidazol-5-yl]propan-1-one

C137H137N21O10S5 — CID 167531922

About 1-[2-(2-aminopyrimidin-4-yl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;N-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]acetamide;1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyrimidin-4-ylbenzimidazol-5-yl]propan-1-one;N-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]acetamide;1-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyrimidin-4-ylbenzimidazol-5-yl]propan-1-one

1-[2-(2-aminopyrimidin-4-yl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;N-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]acetamide;1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyrimidin-4-ylbenzimidazol-5-yl]propan-1-one;N-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]acetamide;1-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyrimidin-4-ylbenzimidazol-5-yl]propan-1-one (PubChem CID 167531922) has the molecular formula C137H137N21O10S5 and a molecular weight of 2398.07 g/mol. Its IUPAC name is 1-[2-(2-aminopyrimidin-4-yl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;N-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]acetamide;1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyrimidin-4-ylbenzimidazol-5-yl]propan-1-one;N-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]acetamide;1-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyrimidin-4-ylbenzimidazol-5-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[2-(2-aminopyrimidin-4-yl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;N-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]acetamide;1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyrimidin-4-ylbenzimidazol-5-yl]propan-1-one;N-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]acetamide;1-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyrimidin-4-ylbenzimidazol-5-yl]propan-1-one
• PubChem CID: 167531922
• Molecular Formula: C137H137N21O10S5
• Molecular Weight: 2398.07 g/mol
• Exact Mass: 2395.95
• IUPAC Name: 1-[2-(2-aminopyrimidin-4-yl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;N-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]acetamide;1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyrimidin-4-ylbenzimidazol-5-yl]propan-1-one;N-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]acetamide;1-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyrimidin-4-ylbenzimidazol-5-yl]propan-1-one
• SMILES: C#Cc1ccc(C(=O)C[C@@H]2CCC[C@H](n3c(-c4ccccn4)nc4cc(NC(C)=O)ccc43)C2)s1.C#Cc1ccc(C(=O)C[C@@H]2CCC[C@H](n3c(-c4ccncn4)nc4cc(C(=O)CC)ccc43)C2)s1.CC(=O)Nc1ccc2c(c1)nc(-c1ccccn1)n2[C@H]1CCC[C@@H](CC(=O)c2ccc(C)s2)C1.CCC(=O)c1ccc2c(c1)nc(-c1ccnc(N)n1)n2[C@H]1CCC[C@@H](CC(=O)c2ccc(C)s2)C1.CCC(=O)c1ccc2c(c1)nc(-c1ccncn1)n2[C@H]1CCC[C@@H](CC(=O)c2ccc(C)s2)C1
• InChI: InChI=1S/2C28H26N4O2S.C27H29N5O2S.2C27H28N4O2S/c1-3-22-11-13-27(35-22)26(34)16-19-7-6-8-21(15-19)32-25-12-10-20(30-18(2)33)17-24(25)31-28(32)23-9-4-5-14-29-23;1-3-21-9-11-27(35-21)26(34)15-18-6-5-7-20(14-18)32-24-10-8-19(25(33)4-2)16-23(24)31-28(32)22-12-13-29-17-30-22;1-3-23(33)18-8-9-22-21(15-18)30-26(20-11-12-29-27(28)31-20)32(22)19-6-4-5-17(13-19)14-24(34)25-10-7-16(2)35-25;1-17-9-12-26(34-17)25(33)15-19-6-5-7-21(14-19)31-24-11-10-20(29-18(2)32)16-23(24)30-27(31)22-8-3-4-13-28-22;1-3-24(32)19-8-9-23-22(15-19)30-27(21-11-12-28-16-29-21)31(23)20-6-4-5-18(13-20)14-25(33)26-10-7-17(2)34-26/h1,4-5,9-14,17,19,21H,6-8,15-16H2,2H3,(H,30,33);1,8-13,16-18,20H,4-7,14-15H2,2H3;7-12,15,17,19H,3-6,13-14H2,1-2H3,(H2,28,29,31);3-4,8-13,16,19,21H,5-7,14-15H2,1-2H3,(H,29,32);7-12,15-16,18,20H,3-6,13-14H2,1-2H3/t19-,21+;18-,20+;17-,19+;19-,21+;18-,20+/m11111/s1
• InChIKey: ABWSWZIXLRJCCS-OZSHOQFZSA-N
• XLogP: 31.17
• TPSA: 413.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 34
• Rotatable Bonds: 33
• Heavy Atoms: 173
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2398.07
LogP ≤ 5	31.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-aminopyrimidin-4-yl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;N-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]acetamide;1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyrimidin-4-ylbenzimidazol-5-yl]propan-1-one;N-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]acetamide;1-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyrimidin-4-ylbenzimidazol-5-yl]propan-1-one?

The IUPAC name of 1-[2-(2-aminopyrimidin-4-yl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;N-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]acetamide;1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyrimidin-4-ylbenzimidazol-5-yl]propan-1-one;N-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]acetamide;1-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyrimidin-4-ylbenzimidazol-5-yl]propan-1-one (CID 167531922) is 1-[2-(2-aminopyrimidin-4-yl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;N-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]acetamide;1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyrimidin-4-ylbenzimidazol-5-yl]propan-1-one;N-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]acetamide;1-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyrimidin-4-ylbenzimidazol-5-yl]propan-1-one.

What is the SMILES notation for 1-[2-(2-aminopyrimidin-4-yl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;N-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]acetamide;1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyrimidin-4-ylbenzimidazol-5-yl]propan-1-one;N-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]acetamide;1-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyrimidin-4-ylbenzimidazol-5-yl]propan-1-one?

The canonical SMILES for 1-[2-(2-aminopyrimidin-4-yl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;N-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]acetamide;1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyrimidin-4-ylbenzimidazol-5-yl]propan-1-one;N-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]acetamide;1-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyrimidin-4-ylbenzimidazol-5-yl]propan-1-one is C#Cc1ccc(C(=O)C[C@@H]2CCC[C@H](n3c(-c4ccccn4)nc4cc(NC(C)=O)ccc43)C2)s1.C#Cc1ccc(C(=O)C[C@@H]2CCC[C@H](n3c(-c4ccncn4)nc4cc(C(=O)CC)ccc43)C2)s1.CC(=O)Nc1ccc2c(c1)nc(-c1ccccn1)n2[C@H]1CCC[C@@H](CC(=O)c2ccc(C)s2)C1.CCC(=O)c1ccc2c(c1)nc(-c1ccnc(N)n1)n2[C@H]1CCC[C@@H](CC(=O)c2ccc(C)s2)C1.CCC(=O)c1ccc2c(c1)nc(-c1ccncn1)n2[C@H]1CCC[C@@H](CC(=O)c2ccc(C)s2)C1.

What is the InChIKey of 1-[2-(2-aminopyrimidin-4-yl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;N-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]acetamide;1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyrimidin-4-ylbenzimidazol-5-yl]propan-1-one;N-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]acetamide;1-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyrimidin-4-ylbenzimidazol-5-yl]propan-1-one?

The InChIKey is ABWSWZIXLRJCCS-OZSHOQFZSA-N. The full InChI is InChI=1S/2C28H26N4O2S.C27H29N5O2S.2C27H28N4O2S/c1-3-22-11-13-27(35-22)26(34)16-19-7-6-8-21(15-19)32-25-12-10-20(30-18(2)33)17-24(25)31-28(32)23-9-4-5-14-29-23;1-3-21-9-11-27(35-21)26(34)15-18-6-5-7-20(14-18)32-24-10-8-19(25(33)4-2)16-23(24)31-28(32)22-12-13-29-17-30-22;1-3-23(33)18-8-9-22-21(15-18)30-26(20-11-12-29-27(28)31-20)32(22)19-6-4-5-17(13-19)14-24(34)25-10-7-16(2)35-25;1-17-9-12-26(34-17)25(33)15-19-6-5-7-21(14-19)31-24-11-10-20(29-18(2)32)16-23(24)30-27(31)22-8-3-4-13-28-22;1-3-24(32)19-8-9-23-22(15-19)30-27(21-11-12-28-16-29-21)31(23)20-6-4-5-18(13-20)14-25(33)26-10-7-17(2)34-26/h1,4-5,9-14,17,19,21H,6-8,15-16H2,2H3,(H,30,33);1,8-13,16-18,20H,4-7,14-15H2,2H3;7-12,15,17,19H,3-6,13-14H2,1-2H3,(H2,28,29,31);3-4,8-13,16,19,21H,5-7,14-15H2,1-2H3,(H,29,32);7-12,15-16,18,20H,3-6,13-14H2,1-2H3/t19-,21+;18-,20+;17-,19+;19-,21+;18-,20+/m11111/s1.

What are the key properties of 1-[2-(2-aminopyrimidin-4-yl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;N-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]acetamide;1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyrimidin-4-ylbenzimidazol-5-yl]propan-1-one;N-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]acetamide;1-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyrimidin-4-ylbenzimidazol-5-yl]propan-1-one?

1-[2-(2-aminopyrimidin-4-yl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;N-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]acetamide;1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyrimidin-4-ylbenzimidazol-5-yl]propan-1-one;N-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]acetamide;1-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyrimidin-4-ylbenzimidazol-5-yl]propan-1-one has a molecular weight of 2398.07 g/mol, XLogP of 31.17, 33 rotatable bonds, 3 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2-aminopyrimidin-4-yl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;N-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]acetamide;1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyrimidin-4-ylbenzimidazol-5-yl]propan-1-one;N-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]acetamide;1-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyrimidin-4-ylbenzimidazol-5-yl]propan-1-one is sourced from PubChem (CID 167531922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).