N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[4-[[3-[2-[3-[[4-[[4-(dimethylamino)-1-hydroxybut-2-enyl]amino]benzoyl]amino]anilino]pyrimidin-4-yl]-1H-indol-6-yl]methyl-methylamino]but-2-enoylamino]methyl]benzamide

C63H59ClN14O4 — CID 123414535

About N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[4-[[3-[2-[3-[[4-[[4-(dimethylamino)-1-hydroxybut-2-enyl]amino]benzoyl]amino]anilino]pyrimidin-4-yl]-1H-indol-6-yl]methyl-methylamino]but-2-enoylamino]methyl]benzamide

N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[4-[[3-[2-[3-[[4-[[4-(dimethylamino)-1-hydroxybut-2-enyl]amino]benzoyl]amino]anilino]pyrimidin-4-yl]-1H-indol-6-yl]methyl-methylamino]but-2-enoylamino]methyl]benzamide (PubChem CID 123414535) has the molecular formula C63H59ClN14O4 and a molecular weight of 1111.71 g/mol. Its IUPAC name is N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[4-[[3-[2-[3-[[4-[[4-(dimethylamino)-1-hydroxybut-2-enyl]amino]benzoyl]amino]anilino]pyrimidin-4-yl]-1H-indol-6-yl]methyl-methylamino]but-2-enoylamino]methyl]benzamide.

Molecular Properties

• Compound Name: N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[4-[[3-[2-[3-[[4-[[4-(dimethylamino)-1-hydroxybut-2-enyl]amino]benzoyl]amino]anilino]pyrimidin-4-yl]-1H-indol-6-yl]methyl-methylamino]but-2-enoylamino]methyl]benzamide
• PubChem CID: 123414535
• Molecular Formula: C63H59ClN14O4
• Molecular Weight: 1111.71 g/mol
• Exact Mass: 1110.45
• IUPAC Name: N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[4-[[3-[2-[3-[[4-[[4-(dimethylamino)-1-hydroxybut-2-enyl]amino]benzoyl]amino]anilino]pyrimidin-4-yl]-1H-indol-6-yl]methyl-methylamino]but-2-enoylamino]methyl]benzamide
• SMILES: CN(C)CC=CC(O)Nc1ccc(C(=O)Nc2cccc(Nc3nccc(-c4c[nH]c5cc(CN(C)CC=CC(=O)NCc6ccc(C(=O)Nc7cccc(Nc8ncc(Cl)c(-c9c[nH]c%10ccccc9%10)n8)c7)cc6)ccc45)n3)c2)cc1
• InChI: InChI=1S/C63H59ClN14O4/c1-77(2)30-8-17-58(80)70-44-25-23-43(24-26-44)61(82)72-45-10-6-12-47(33-45)73-62-65-29-28-55(75-62)51-36-67-56-32-41(20-27-50(51)56)39-78(3)31-9-16-57(79)68-35-40-18-21-42(22-19-40)60(81)71-46-11-7-13-48(34-46)74-63-69-38-53(64)59(76-63)52-37-66-54-15-5-4-14-49(52)54/h4-29,32-34,36-38,58,66-67,70,80H,30-31,35,39H2,1-3H3,(H,68,79)(H,71,81)(H,72,82)(H,65,73,75)(H,69,74,76)
• InChIKey: SBQBTGBFAPXYLW-UHFFFAOYSA-N
• XLogP: 11.36
• TPSA: 233.24 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 22
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1111.71
LogP ≤ 5	11.36
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[4-[[3-[2-[3-[[4-[[4-(dimethylamino)-1-hydroxybut-2-enyl]amino]benzoyl]amino]anilino]pyrimidin-4-yl]-1H-indol-6-yl]methyl-methylamino]but-2-enoylamino]methyl]benzamide?

The IUPAC name of N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[4-[[3-[2-[3-[[4-[[4-(dimethylamino)-1-hydroxybut-2-enyl]amino]benzoyl]amino]anilino]pyrimidin-4-yl]-1H-indol-6-yl]methyl-methylamino]but-2-enoylamino]methyl]benzamide (CID 123414535) is N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[4-[[3-[2-[3-[[4-[[4-(dimethylamino)-1-hydroxybut-2-enyl]amino]benzoyl]amino]anilino]pyrimidin-4-yl]-1H-indol-6-yl]methyl-methylamino]but-2-enoylamino]methyl]benzamide.

What is the SMILES notation for N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[4-[[3-[2-[3-[[4-[[4-(dimethylamino)-1-hydroxybut-2-enyl]amino]benzoyl]amino]anilino]pyrimidin-4-yl]-1H-indol-6-yl]methyl-methylamino]but-2-enoylamino]methyl]benzamide?

The canonical SMILES for N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[4-[[3-[2-[3-[[4-[[4-(dimethylamino)-1-hydroxybut-2-enyl]amino]benzoyl]amino]anilino]pyrimidin-4-yl]-1H-indol-6-yl]methyl-methylamino]but-2-enoylamino]methyl]benzamide is CN(C)CC=CC(O)Nc1ccc(C(=O)Nc2cccc(Nc3nccc(-c4c[nH]c5cc(CN(C)CC=CC(=O)NCc6ccc(C(=O)Nc7cccc(Nc8ncc(Cl)c(-c9c[nH]c%10ccccc9%10)n8)c7)cc6)ccc45)n3)c2)cc1.

What is the InChIKey of N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[4-[[3-[2-[3-[[4-[[4-(dimethylamino)-1-hydroxybut-2-enyl]amino]benzoyl]amino]anilino]pyrimidin-4-yl]-1H-indol-6-yl]methyl-methylamino]but-2-enoylamino]methyl]benzamide?

The InChIKey is SBQBTGBFAPXYLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H59ClN14O4/c1-77(2)30-8-17-58(80)70-44-25-23-43(24-26-44)61(82)72-45-10-6-12-47(33-45)73-62-65-29-28-55(75-62)51-36-67-56-32-41(20-27-50(51)56)39-78(3)31-9-16-57(79)68-35-40-18-21-42(22-19-40)60(81)71-46-11-7-13-48(34-46)74-63-69-38-53(64)59(76-63)52-37-66-54-15-5-4-14-49(52)54/h4-29,32-34,36-38,58,66-67,70,80H,30-31,35,39H2,1-3H3,(H,68,79)(H,71,81)(H,72,82)(H,65,73,75)(H,69,74,76).

What are the key properties of N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[4-[[3-[2-[3-[[4-[[4-(dimethylamino)-1-hydroxybut-2-enyl]amino]benzoyl]amino]anilino]pyrimidin-4-yl]-1H-indol-6-yl]methyl-methylamino]but-2-enoylamino]methyl]benzamide?

N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[4-[[3-[2-[3-[[4-[[4-(dimethylamino)-1-hydroxybut-2-enyl]amino]benzoyl]amino]anilino]pyrimidin-4-yl]-1H-indol-6-yl]methyl-methylamino]but-2-enoylamino]methyl]benzamide has a molecular weight of 1111.71 g/mol, XLogP of 11.36, 22 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[4-[[3-[2-[3-[[4-[[4-(dimethylamino)-1-hydroxybut-2-enyl]amino]benzoyl]amino]anilino]pyrimidin-4-yl]-1H-indol-6-yl]methyl-methylamino]but-2-enoylamino]methyl]benzamide is sourced from PubChem (CID 123414535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).