bis((3S)-1-[5-[2-[3-[[4-(2-hydroxyethyl)cyclohexyl]methyl]anilino]pyrimidin-4-yl]thiophen-2-yl]-3-phenylbutan-1-one);bis((3S)-1-[5-[2-(3-pentylanilino)pyrimidin-4-yl]thiophen-2-yl]-3-phenylbutan-1-one)

C124H136N12O6S4 — CID 158600922

About bis((3S)-1-[5-[2-[3-[[4-(2-hydroxyethyl)cyclohexyl]methyl]anilino]pyrimidin-4-yl]thiophen-2-yl]-3-phenylbutan-1-one);bis((3S)-1-[5-[2-(3-pentylanilino)pyrimidin-4-yl]thiophen-2-yl]-3-phenylbutan-1-one)

bis((3S)-1-[5-[2-[3-[[4-(2-hydroxyethyl)cyclohexyl]methyl]anilino]pyrimidin-4-yl]thiophen-2-yl]-3-phenylbutan-1-one);bis((3S)-1-[5-[2-(3-pentylanilino)pyrimidin-4-yl]thiophen-2-yl]-3-phenylbutan-1-one) (PubChem CID 158600922) has the molecular formula C124H136N12O6S4 and a molecular weight of 2018.80 g/mol. Its IUPAC name is bis((3S)-1-[5-[2-[3-[[4-(2-hydroxyethyl)cyclohexyl]methyl]anilino]pyrimidin-4-yl]thiophen-2-yl]-3-phenylbutan-1-one);bis((3S)-1-[5-[2-(3-pentylanilino)pyrimidin-4-yl]thiophen-2-yl]-3-phenylbutan-1-one).

Molecular Properties

• Compound Name: bis((3S)-1-[5-[2-[3-[[4-(2-hydroxyethyl)cyclohexyl]methyl]anilino]pyrimidin-4-yl]thiophen-2-yl]-3-phenylbutan-1-one);bis((3S)-1-[5-[2-(3-pentylanilino)pyrimidin-4-yl]thiophen-2-yl]-3-phenylbutan-1-one)
• PubChem CID: 158600922
• Molecular Formula: C124H136N12O6S4
• Molecular Weight: 2018.80 g/mol
• Exact Mass: 2016.96
• IUPAC Name: bis((3S)-1-[5-[2-[3-[[4-(2-hydroxyethyl)cyclohexyl]methyl]anilino]pyrimidin-4-yl]thiophen-2-yl]-3-phenylbutan-1-one);bis((3S)-1-[5-[2-(3-pentylanilino)pyrimidin-4-yl]thiophen-2-yl]-3-phenylbutan-1-one)
• SMILES: CCCCCc1cccc(Nc2nccc(-c3ccc(C(=O)C[C@H](C)c4ccccc4)s3)n2)c1.CCCCCc1cccc(Nc2nccc(-c3ccc(C(=O)C[C@H](C)c4ccccc4)s3)n2)c1.C[C@@H](CC(=O)c1ccc(-c2ccnc(Nc3cccc(CC4CCC(CCO)CC4)c3)n2)s1)c1ccccc1.C[C@@H](CC(=O)c1ccc(-c2ccnc(Nc3cccc(CC4CCC(CCO)CC4)c3)n2)s1)c1ccccc1
• InChI: InChI=1S/2C33H37N3O2S.2C29H31N3OS/c2*1-23(27-7-3-2-4-8-27)20-30(38)32-15-14-31(39-32)29-16-18-34-33(36-29)35-28-9-5-6-26(22-28)21-25-12-10-24(11-13-25)17-19-37;2*1-3-4-6-10-22-11-9-14-24(20-22)31-29-30-18-17-25(32-29)27-15-16-28(34-27)26(33)19-21(2)23-12-7-5-8-13-23/h2*2-9,14-16,18,22-25,37H,10-13,17,19-21H2,1H3,(H,34,35,36);2*5,7-9,11-18,20-21H,3-4,6,10,19H2,1-2H3,(H,30,31,32)/t2*23-,24?,25?;2*21-/m0000/s1
• InChIKey: HVPXGSVVEPLLKA-QKOJIHMBSA-N
• XLogP: 32.23
• TPSA: 259.98 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 44
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2018.80
LogP ≤ 5	32.23
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis((3S)-1-[5-[2-[3-[[4-(2-hydroxyethyl)cyclohexyl]methyl]anilino]pyrimidin-4-yl]thiophen-2-yl]-3-phenylbutan-1-one);bis((3S)-1-[5-[2-(3-pentylanilino)pyrimidin-4-yl]thiophen-2-yl]-3-phenylbutan-1-one)?

The IUPAC name of bis((3S)-1-[5-[2-[3-[[4-(2-hydroxyethyl)cyclohexyl]methyl]anilino]pyrimidin-4-yl]thiophen-2-yl]-3-phenylbutan-1-one);bis((3S)-1-[5-[2-(3-pentylanilino)pyrimidin-4-yl]thiophen-2-yl]-3-phenylbutan-1-one) (CID 158600922) is bis((3S)-1-[5-[2-[3-[[4-(2-hydroxyethyl)cyclohexyl]methyl]anilino]pyrimidin-4-yl]thiophen-2-yl]-3-phenylbutan-1-one);bis((3S)-1-[5-[2-(3-pentylanilino)pyrimidin-4-yl]thiophen-2-yl]-3-phenylbutan-1-one).

What is the SMILES notation for bis((3S)-1-[5-[2-[3-[[4-(2-hydroxyethyl)cyclohexyl]methyl]anilino]pyrimidin-4-yl]thiophen-2-yl]-3-phenylbutan-1-one);bis((3S)-1-[5-[2-(3-pentylanilino)pyrimidin-4-yl]thiophen-2-yl]-3-phenylbutan-1-one)?

The canonical SMILES for bis((3S)-1-[5-[2-[3-[[4-(2-hydroxyethyl)cyclohexyl]methyl]anilino]pyrimidin-4-yl]thiophen-2-yl]-3-phenylbutan-1-one);bis((3S)-1-[5-[2-(3-pentylanilino)pyrimidin-4-yl]thiophen-2-yl]-3-phenylbutan-1-one) is CCCCCc1cccc(Nc2nccc(-c3ccc(C(=O)C[C@H](C)c4ccccc4)s3)n2)c1.CCCCCc1cccc(Nc2nccc(-c3ccc(C(=O)C[C@H](C)c4ccccc4)s3)n2)c1.C[C@@H](CC(=O)c1ccc(-c2ccnc(Nc3cccc(CC4CCC(CCO)CC4)c3)n2)s1)c1ccccc1.C[C@@H](CC(=O)c1ccc(-c2ccnc(Nc3cccc(CC4CCC(CCO)CC4)c3)n2)s1)c1ccccc1.

What is the InChIKey of bis((3S)-1-[5-[2-[3-[[4-(2-hydroxyethyl)cyclohexyl]methyl]anilino]pyrimidin-4-yl]thiophen-2-yl]-3-phenylbutan-1-one);bis((3S)-1-[5-[2-(3-pentylanilino)pyrimidin-4-yl]thiophen-2-yl]-3-phenylbutan-1-one)?

The InChIKey is HVPXGSVVEPLLKA-QKOJIHMBSA-N. The full InChI is InChI=1S/2C33H37N3O2S.2C29H31N3OS/c2*1-23(27-7-3-2-4-8-27)20-30(38)32-15-14-31(39-32)29-16-18-34-33(36-29)35-28-9-5-6-26(22-28)21-25-12-10-24(11-13-25)17-19-37;2*1-3-4-6-10-22-11-9-14-24(20-22)31-29-30-18-17-25(32-29)27-15-16-28(34-27)26(33)19-21(2)23-12-7-5-8-13-23/h2*2-9,14-16,18,22-25,37H,10-13,17,19-21H2,1H3,(H,34,35,36);2*5,7-9,11-18,20-21H,3-4,6,10,19H2,1-2H3,(H,30,31,32)/t2*23-,24?,25?;2*21-/m0000/s1.

What are the key properties of bis((3S)-1-[5-[2-[3-[[4-(2-hydroxyethyl)cyclohexyl]methyl]anilino]pyrimidin-4-yl]thiophen-2-yl]-3-phenylbutan-1-one);bis((3S)-1-[5-[2-(3-pentylanilino)pyrimidin-4-yl]thiophen-2-yl]-3-phenylbutan-1-one)?

bis((3S)-1-[5-[2-[3-[[4-(2-hydroxyethyl)cyclohexyl]methyl]anilino]pyrimidin-4-yl]thiophen-2-yl]-3-phenylbutan-1-one);bis((3S)-1-[5-[2-(3-pentylanilino)pyrimidin-4-yl]thiophen-2-yl]-3-phenylbutan-1-one) has a molecular weight of 2018.80 g/mol, XLogP of 32.23, 44 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for bis((3S)-1-[5-[2-[3-[[4-(2-hydroxyethyl)cyclohexyl]methyl]anilino]pyrimidin-4-yl]thiophen-2-yl]-3-phenylbutan-1-one);bis((3S)-1-[5-[2-(3-pentylanilino)pyrimidin-4-yl]thiophen-2-yl]-3-phenylbutan-1-one) is sourced from PubChem (CID 158600922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).