N-[4-[[3-[3-[[[3-(aziridin-2-yl)-4-fluoro-1-benzothiophene-2-carbonyl]-[4-(methylamino)cyclohexyl]amino]methyl]-4-methoxyphenyl]-4-pyridinyl]methylamino]cyclohexyl]-3-chloro-4,7-difluoro-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]-1-benzothiophene-2-carboxamide

C59H58ClF3N8O4S2 — CID 143670331

About N-[4-[[3-[3-[[[3-(aziridin-2-yl)-4-fluoro-1-benzothiophene-2-carbonyl]-[4-(methylamino)cyclohexyl]amino]methyl]-4-methoxyphenyl]-4-pyridinyl]methylamino]cyclohexyl]-3-chloro-4,7-difluoro-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]-1-benzothiophene-2-carboxamide

N-[4-[[3-[3-[[[3-(aziridin-2-yl)-4-fluoro-1-benzothiophene-2-carbonyl]-[4-(methylamino)cyclohexyl]amino]methyl]-4-methoxyphenyl]-4-pyridinyl]methylamino]cyclohexyl]-3-chloro-4,7-difluoro-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]-1-benzothiophene-2-carboxamide (PubChem CID 143670331) has the molecular formula C59H58ClF3N8O4S2 and a molecular weight of 1099.75 g/mol. Its IUPAC name is N-[4-[[3-[3-[[[3-(aziridin-2-yl)-4-fluoro-1-benzothiophene-2-carbonyl]-[4-(methylamino)cyclohexyl]amino]methyl]-4-methoxyphenyl]-4-pyridinyl]methylamino]cyclohexyl]-3-chloro-4,7-difluoro-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[[3-[3-[[[3-(aziridin-2-yl)-4-fluoro-1-benzothiophene-2-carbonyl]-[4-(methylamino)cyclohexyl]amino]methyl]-4-methoxyphenyl]-4-pyridinyl]methylamino]cyclohexyl]-3-chloro-4,7-difluoro-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
• PubChem CID: 143670331
• Molecular Formula: C59H58ClF3N8O4S2
• Molecular Weight: 1099.75 g/mol
• Exact Mass: 1098.37
• IUPAC Name: N-[4-[[3-[3-[[[3-(aziridin-2-yl)-4-fluoro-1-benzothiophene-2-carbonyl]-[4-(methylamino)cyclohexyl]amino]methyl]-4-methoxyphenyl]-4-pyridinyl]methylamino]cyclohexyl]-3-chloro-4,7-difluoro-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
• SMILES: CNC1CCC(N(Cc2cc(-c3cnccc3CNC3CCC(N(Cc4cc(-c5cncnc5)ccc4OC)C(=O)c4sc5c(F)ccc(F)c5c4Cl)CC3)ccc2OC)C(=O)c2sc3cccc(F)c3c2C2CN2)CC1
• InChI: InChI=1S/C59H58ClF3N8O4S2/c1-64-39-9-13-41(14-10-39)70(58(72)56-53(47-29-69-47)51-44(61)5-4-6-50(51)76-56)31-37-24-34(8-20-49(37)75-3)43-28-65-22-21-35(43)27-68-40-11-15-42(16-12-40)71(59(73)57-54(60)52-45(62)17-18-46(63)55(52)77-57)30-36-23-33(7-19-48(36)74-2)38-25-66-32-67-26-38/h4-8,17-26,28,32,39-42,47,64,68-69H,9-16,27,29-31H2,1-3H3
• InChIKey: JBGIYKYIFKZILW-UHFFFAOYSA-N
• XLogP: 12.28
• TPSA: 143.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1099.75
LogP ≤ 5	12.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-[3-[[[3-(aziridin-2-yl)-4-fluoro-1-benzothiophene-2-carbonyl]-[4-(methylamino)cyclohexyl]amino]methyl]-4-methoxyphenyl]-4-pyridinyl]methylamino]cyclohexyl]-3-chloro-4,7-difluoro-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]-1-benzothiophene-2-carboxamide?

The IUPAC name of N-[4-[[3-[3-[[[3-(aziridin-2-yl)-4-fluoro-1-benzothiophene-2-carbonyl]-[4-(methylamino)cyclohexyl]amino]methyl]-4-methoxyphenyl]-4-pyridinyl]methylamino]cyclohexyl]-3-chloro-4,7-difluoro-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]-1-benzothiophene-2-carboxamide (CID 143670331) is N-[4-[[3-[3-[[[3-(aziridin-2-yl)-4-fluoro-1-benzothiophene-2-carbonyl]-[4-(methylamino)cyclohexyl]amino]methyl]-4-methoxyphenyl]-4-pyridinyl]methylamino]cyclohexyl]-3-chloro-4,7-difluoro-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]-1-benzothiophene-2-carboxamide.

What is the SMILES notation for N-[4-[[3-[3-[[[3-(aziridin-2-yl)-4-fluoro-1-benzothiophene-2-carbonyl]-[4-(methylamino)cyclohexyl]amino]methyl]-4-methoxyphenyl]-4-pyridinyl]methylamino]cyclohexyl]-3-chloro-4,7-difluoro-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]-1-benzothiophene-2-carboxamide?

The canonical SMILES for N-[4-[[3-[3-[[[3-(aziridin-2-yl)-4-fluoro-1-benzothiophene-2-carbonyl]-[4-(methylamino)cyclohexyl]amino]methyl]-4-methoxyphenyl]-4-pyridinyl]methylamino]cyclohexyl]-3-chloro-4,7-difluoro-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]-1-benzothiophene-2-carboxamide is CNC1CCC(N(Cc2cc(-c3cnccc3CNC3CCC(N(Cc4cc(-c5cncnc5)ccc4OC)C(=O)c4sc5c(F)ccc(F)c5c4Cl)CC3)ccc2OC)C(=O)c2sc3cccc(F)c3c2C2CN2)CC1.

What is the InChIKey of N-[4-[[3-[3-[[[3-(aziridin-2-yl)-4-fluoro-1-benzothiophene-2-carbonyl]-[4-(methylamino)cyclohexyl]amino]methyl]-4-methoxyphenyl]-4-pyridinyl]methylamino]cyclohexyl]-3-chloro-4,7-difluoro-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]-1-benzothiophene-2-carboxamide?

The InChIKey is JBGIYKYIFKZILW-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H58ClF3N8O4S2/c1-64-39-9-13-41(14-10-39)70(58(72)56-53(47-29-69-47)51-44(61)5-4-6-50(51)76-56)31-37-24-34(8-20-49(37)75-3)43-28-65-22-21-35(43)27-68-40-11-15-42(16-12-40)71(59(73)57-54(60)52-45(62)17-18-46(63)55(52)77-57)30-36-23-33(7-19-48(36)74-2)38-25-66-32-67-26-38/h4-8,17-26,28,32,39-42,47,64,68-69H,9-16,27,29-31H2,1-3H3.

What are the key properties of N-[4-[[3-[3-[[[3-(aziridin-2-yl)-4-fluoro-1-benzothiophene-2-carbonyl]-[4-(methylamino)cyclohexyl]amino]methyl]-4-methoxyphenyl]-4-pyridinyl]methylamino]cyclohexyl]-3-chloro-4,7-difluoro-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]-1-benzothiophene-2-carboxamide?

N-[4-[[3-[3-[[[3-(aziridin-2-yl)-4-fluoro-1-benzothiophene-2-carbonyl]-[4-(methylamino)cyclohexyl]amino]methyl]-4-methoxyphenyl]-4-pyridinyl]methylamino]cyclohexyl]-3-chloro-4,7-difluoro-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 1099.75 g/mol, XLogP of 12.28, 17 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[3-[3-[[[3-(aziridin-2-yl)-4-fluoro-1-benzothiophene-2-carbonyl]-[4-(methylamino)cyclohexyl]amino]methyl]-4-methoxyphenyl]-4-pyridinyl]methylamino]cyclohexyl]-3-chloro-4,7-difluoro-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 143670331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).