2-[2-[2-[2-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]-N-[2-(3,4-dichlorophenyl)-1,3-thiazol-4-yl]-4-methylpyrimidine-5-carboxamide

C40H38Cl3N9O5S2 — CID 177061955

About 2-[2-[2-[2-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]-N-[2-(3,4-dichlorophenyl)-1,3-thiazol-4-yl]-4-methylpyrimidine-5-carboxamide

2-[2-[2-[2-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]-N-[2-(3,4-dichlorophenyl)-1,3-thiazol-4-yl]-4-methylpyrimidine-5-carboxamide (PubChem CID 177061955) has the molecular formula C40H38Cl3N9O5S2 and a molecular weight of 895.29 g/mol. Its IUPAC name is 2-[2-[2-[2-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]-N-[2-(3,4-dichlorophenyl)-1,3-thiazol-4-yl]-4-methylpyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 2-[2-[2-[2-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]-N-[2-(3,4-dichlorophenyl)-1,3-thiazol-4-yl]-4-methylpyrimidine-5-carboxamide
• PubChem CID: 177061955
• Molecular Formula: C40H38Cl3N9O5S2
• Molecular Weight: 895.29 g/mol
• Exact Mass: 893.15
• IUPAC Name: 2-[2-[2-[2-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]-N-[2-(3,4-dichlorophenyl)-1,3-thiazol-4-yl]-4-methylpyrimidine-5-carboxamide
• SMILES: Cc1nc(OCCOCCOCCNC(=O)C[C@@H]2N=C(c3ccc(Cl)cc3)c3c(sc(C)c3C)-n3c(C)nnc32)ncc1C(=O)Nc1csc(-c2ccc(Cl)c(Cl)c2)n1
• InChI: InChI=1S/C40H38Cl3N9O5S2/c1-21-23(3)59-39-34(21)35(25-5-8-27(41)9-6-25)47-31(36-51-50-24(4)52(36)39)18-33(53)44-11-12-55-13-14-56-15-16-57-40-45-19-28(22(2)46-40)37(54)48-32-20-58-38(49-32)26-7-10-29(42)30(43)17-26/h5-10,17,19-20,31H,11-16,18H2,1-4H3,(H,44,53)(H,48,54)/t31-/m0/s1
• InChIKey: WYWIRESALGDUME-HKBQPEDESA-N
• XLogP: 8.20
• TPSA: 167.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	895.29
LogP ≤ 5	8.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]-N-[2-(3,4-dichlorophenyl)-1,3-thiazol-4-yl]-4-methylpyrimidine-5-carboxamide?

The IUPAC name of 2-[2-[2-[2-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]-N-[2-(3,4-dichlorophenyl)-1,3-thiazol-4-yl]-4-methylpyrimidine-5-carboxamide (CID 177061955) is 2-[2-[2-[2-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]-N-[2-(3,4-dichlorophenyl)-1,3-thiazol-4-yl]-4-methylpyrimidine-5-carboxamide.

What is the SMILES notation for 2-[2-[2-[2-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]-N-[2-(3,4-dichlorophenyl)-1,3-thiazol-4-yl]-4-methylpyrimidine-5-carboxamide?

The canonical SMILES for 2-[2-[2-[2-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]-N-[2-(3,4-dichlorophenyl)-1,3-thiazol-4-yl]-4-methylpyrimidine-5-carboxamide is Cc1nc(OCCOCCOCCNC(=O)C[C@@H]2N=C(c3ccc(Cl)cc3)c3c(sc(C)c3C)-n3c(C)nnc32)ncc1C(=O)Nc1csc(-c2ccc(Cl)c(Cl)c2)n1.

What is the InChIKey of 2-[2-[2-[2-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]-N-[2-(3,4-dichlorophenyl)-1,3-thiazol-4-yl]-4-methylpyrimidine-5-carboxamide?

The InChIKey is WYWIRESALGDUME-HKBQPEDESA-N. The full InChI is InChI=1S/C40H38Cl3N9O5S2/c1-21-23(3)59-39-34(21)35(25-5-8-27(41)9-6-25)47-31(36-51-50-24(4)52(36)39)18-33(53)44-11-12-55-13-14-56-15-16-57-40-45-19-28(22(2)46-40)37(54)48-32-20-58-38(49-32)26-7-10-29(42)30(43)17-26/h5-10,17,19-20,31H,11-16,18H2,1-4H3,(H,44,53)(H,48,54)/t31-/m0/s1.

What are the key properties of 2-[2-[2-[2-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]-N-[2-(3,4-dichlorophenyl)-1,3-thiazol-4-yl]-4-methylpyrimidine-5-carboxamide?

2-[2-[2-[2-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]-N-[2-(3,4-dichlorophenyl)-1,3-thiazol-4-yl]-4-methylpyrimidine-5-carboxamide has a molecular weight of 895.29 g/mol, XLogP of 8.20, 16 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[2-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]-N-[2-(3,4-dichlorophenyl)-1,3-thiazol-4-yl]-4-methylpyrimidine-5-carboxamide is sourced from PubChem (CID 177061955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).