4-[[4-[2-(dimethylamino)ethyl-[4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]benzoyl]amino]-6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[2-[3-[4-(4-methylpiperazin-1-yl)-1-[4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]piperidin-2-yl]piperidin-1-yl]ethyl]benzamide

C74H99N19O5 — CID 135257951

About 4-[[4-[2-(dimethylamino)ethyl-[4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]benzoyl]amino]-6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[2-[3-[4-(4-methylpiperazin-1-yl)-1-[4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]piperidin-2-yl]piperidin-1-yl]ethyl]benzamide

4-[[4-[2-(dimethylamino)ethyl-[4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]benzoyl]amino]-6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[2-[3-[4-(4-methylpiperazin-1-yl)-1-[4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]piperidin-2-yl]piperidin-1-yl]ethyl]benzamide (PubChem CID 135257951) has the molecular formula C74H99N19O5 and a molecular weight of 1334.73 g/mol. Its IUPAC name is 4-[[4-[2-(dimethylamino)ethyl-[4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]benzoyl]amino]-6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[2-[3-[4-(4-methylpiperazin-1-yl)-1-[4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]piperidin-2-yl]piperidin-1-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 4-[[4-[2-(dimethylamino)ethyl-[4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]benzoyl]amino]-6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[2-[3-[4-(4-methylpiperazin-1-yl)-1-[4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]piperidin-2-yl]piperidin-1-yl]ethyl]benzamide
• PubChem CID: 135257951
• Molecular Formula: C74H99N19O5
• Molecular Weight: 1334.73 g/mol
• Exact Mass: 1333.81
• IUPAC Name: 4-[[4-[2-(dimethylamino)ethyl-[4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]benzoyl]amino]-6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[2-[3-[4-(4-methylpiperazin-1-yl)-1-[4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]piperidin-2-yl]piperidin-1-yl]ethyl]benzamide
• SMILES: CCC(CC)N1C(=O)Cc2cnc(Nc3ccc(C(=O)N(CCN(C)C)c4nc(Nc5ccc(C(=O)NCCN6CCCC(C7CC(N8CCN(C)CC8)CCN7c7ccc(Nc8ncc9c(n8)N(C(CC)CC)C(=O)C9)cc7)C6)cc5)nc5c4CC(=O)N5C(CC)CC)cc3)nc21
• InChI: InChI=1S/C74H99N19O5/c1-10-56(11-2)91-63(94)41-51-45-76-72(81-66(51)91)78-53-24-20-49(21-25-53)71(98)90(40-35-85(7)8)68-61-44-65(96)93(58(14-5)15-6)69(61)84-74(83-68)80-54-22-18-48(19-23-54)70(97)75-31-34-87-32-16-17-50(47-87)62-43-60(88-38-36-86(9)37-39-88)30-33-89(62)59-28-26-55(27-29-59)79-73-77-46-52-42-64(95)92(67(52)82-73)57(12-3)13-4/h18-29,45-46,50,56-58,60,62H,10-17,30-44,47H2,1-9H3,(H,75,97)(H,76,78,81)(H,77,79,82)(H,80,83,84)
• InChIKey: YJQCWLFUFSBCBZ-UHFFFAOYSA-N
• XLogP: 9.46
• TPSA: 239.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 27
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1334.73
LogP ≤ 5	9.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-(dimethylamino)ethyl-[4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]benzoyl]amino]-6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[2-[3-[4-(4-methylpiperazin-1-yl)-1-[4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]piperidin-2-yl]piperidin-1-yl]ethyl]benzamide?

The IUPAC name of 4-[[4-[2-(dimethylamino)ethyl-[4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]benzoyl]amino]-6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[2-[3-[4-(4-methylpiperazin-1-yl)-1-[4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]piperidin-2-yl]piperidin-1-yl]ethyl]benzamide (CID 135257951) is 4-[[4-[2-(dimethylamino)ethyl-[4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]benzoyl]amino]-6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[2-[3-[4-(4-methylpiperazin-1-yl)-1-[4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]piperidin-2-yl]piperidin-1-yl]ethyl]benzamide.

What is the SMILES notation for 4-[[4-[2-(dimethylamino)ethyl-[4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]benzoyl]amino]-6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[2-[3-[4-(4-methylpiperazin-1-yl)-1-[4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]piperidin-2-yl]piperidin-1-yl]ethyl]benzamide?

The canonical SMILES for 4-[[4-[2-(dimethylamino)ethyl-[4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]benzoyl]amino]-6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[2-[3-[4-(4-methylpiperazin-1-yl)-1-[4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]piperidin-2-yl]piperidin-1-yl]ethyl]benzamide is CCC(CC)N1C(=O)Cc2cnc(Nc3ccc(C(=O)N(CCN(C)C)c4nc(Nc5ccc(C(=O)NCCN6CCCC(C7CC(N8CCN(C)CC8)CCN7c7ccc(Nc8ncc9c(n8)N(C(CC)CC)C(=O)C9)cc7)C6)cc5)nc5c4CC(=O)N5C(CC)CC)cc3)nc21.

What is the InChIKey of 4-[[4-[2-(dimethylamino)ethyl-[4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]benzoyl]amino]-6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[2-[3-[4-(4-methylpiperazin-1-yl)-1-[4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]piperidin-2-yl]piperidin-1-yl]ethyl]benzamide?

The InChIKey is YJQCWLFUFSBCBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H99N19O5/c1-10-56(11-2)91-63(94)41-51-45-76-72(81-66(51)91)78-53-24-20-49(21-25-53)71(98)90(40-35-85(7)8)68-61-44-65(96)93(58(14-5)15-6)69(61)84-74(83-68)80-54-22-18-48(19-23-54)70(97)75-31-34-87-32-16-17-50(47-87)62-43-60(88-38-36-86(9)37-39-88)30-33-89(62)59-28-26-55(27-29-59)79-73-77-46-52-42-64(95)92(67(52)82-73)57(12-3)13-4/h18-29,45-46,50,56-58,60,62H,10-17,30-44,47H2,1-9H3,(H,75,97)(H,76,78,81)(H,77,79,82)(H,80,83,84).

What are the key properties of 4-[[4-[2-(dimethylamino)ethyl-[4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]benzoyl]amino]-6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[2-[3-[4-(4-methylpiperazin-1-yl)-1-[4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]piperidin-2-yl]piperidin-1-yl]ethyl]benzamide?

4-[[4-[2-(dimethylamino)ethyl-[4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]benzoyl]amino]-6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[2-[3-[4-(4-methylpiperazin-1-yl)-1-[4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]piperidin-2-yl]piperidin-1-yl]ethyl]benzamide has a molecular weight of 1334.73 g/mol, XLogP of 9.46, 27 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[2-(dimethylamino)ethyl-[4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]benzoyl]amino]-6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[2-[3-[4-(4-methylpiperazin-1-yl)-1-[4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]piperidin-2-yl]piperidin-1-yl]ethyl]benzamide is sourced from PubChem (CID 135257951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).