N-[2-[2-[3-[4-[3-[[4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]-3-(4-chlorophenyl)propyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]imidazo[4,5-b]pyridine-5-carboxamide

C50H64ClN13O6 — CID 176576937

About N-[2-[2-[3-[4-[3-[[4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]-3-(4-chlorophenyl)propyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]imidazo[4,5-b]pyridine-5-carboxamide

N-[2-[2-[3-[4-[3-[[4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]-3-(4-chlorophenyl)propyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]imidazo[4,5-b]pyridine-5-carboxamide (PubChem CID 176576937) has the molecular formula C50H64ClN13O6 and a molecular weight of 978.60 g/mol. Its IUPAC name is N-[2-[2-[3-[4-[3-[[4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]-3-(4-chlorophenyl)propyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]imidazo[4,5-b]pyridine-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-[2-[3-[4-[3-[[4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]-3-(4-chlorophenyl)propyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]imidazo[4,5-b]pyridine-5-carboxamide
• PubChem CID: 176576937
• Molecular Formula: C50H64ClN13O6
• Molecular Weight: 978.60 g/mol
• Exact Mass: 977.48
• IUPAC Name: N-[2-[2-[3-[4-[3-[[4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]-3-(4-chlorophenyl)propyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]imidazo[4,5-b]pyridine-5-carboxamide
• SMILES: CN(C)CCOc1ccccc1Cn1cnc2ccc(C(=O)NCCOCCOCCC(=O)N3CCN(CCC(NC(=O)C4(N)CCN(c5ncnc6[nH]ccc56)CC4)c4ccc(Cl)cc4)CC3)nc21
• InChI: InChI=1S/C50H64ClN13O6/c1-60(2)27-30-70-43-6-4-3-5-37(43)33-64-35-57-41-11-12-42(58-47(41)64)48(66)54-19-29-69-32-31-68-28-15-44(65)62-25-23-61(24-26-62)20-14-40(36-7-9-38(51)10-8-36)59-49(67)50(52)16-21-63(22-17-50)46-39-13-18-53-45(39)55-34-56-46/h3-13,18,34-35,40H,14-17,19-33,52H2,1-2H3,(H,54,66)(H,59,67)(H,53,55,56)
• InChIKey: RUDVKODMVQELDX-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 214.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 23
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	978.60
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[3-[4-[3-[[4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]-3-(4-chlorophenyl)propyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]imidazo[4,5-b]pyridine-5-carboxamide?

The IUPAC name of N-[2-[2-[3-[4-[3-[[4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]-3-(4-chlorophenyl)propyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]imidazo[4,5-b]pyridine-5-carboxamide (CID 176576937) is N-[2-[2-[3-[4-[3-[[4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]-3-(4-chlorophenyl)propyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]imidazo[4,5-b]pyridine-5-carboxamide.

What is the SMILES notation for N-[2-[2-[3-[4-[3-[[4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]-3-(4-chlorophenyl)propyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]imidazo[4,5-b]pyridine-5-carboxamide?

The canonical SMILES for N-[2-[2-[3-[4-[3-[[4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]-3-(4-chlorophenyl)propyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]imidazo[4,5-b]pyridine-5-carboxamide is CN(C)CCOc1ccccc1Cn1cnc2ccc(C(=O)NCCOCCOCCC(=O)N3CCN(CCC(NC(=O)C4(N)CCN(c5ncnc6[nH]ccc56)CC4)c4ccc(Cl)cc4)CC3)nc21.

What is the InChIKey of N-[2-[2-[3-[4-[3-[[4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]-3-(4-chlorophenyl)propyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]imidazo[4,5-b]pyridine-5-carboxamide?

The InChIKey is RUDVKODMVQELDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H64ClN13O6/c1-60(2)27-30-70-43-6-4-3-5-37(43)33-64-35-57-41-11-12-42(58-47(41)64)48(66)54-19-29-69-32-31-68-28-15-44(65)62-25-23-61(24-26-62)20-14-40(36-7-9-38(51)10-8-36)59-49(67)50(52)16-21-63(22-17-50)46-39-13-18-53-45(39)55-34-56-46/h3-13,18,34-35,40H,14-17,19-33,52H2,1-2H3,(H,54,66)(H,59,67)(H,53,55,56).

What are the key properties of N-[2-[2-[3-[4-[3-[[4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]-3-(4-chlorophenyl)propyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]imidazo[4,5-b]pyridine-5-carboxamide?

N-[2-[2-[3-[4-[3-[[4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]-3-(4-chlorophenyl)propyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]imidazo[4,5-b]pyridine-5-carboxamide has a molecular weight of 978.60 g/mol, XLogP of 3.89, 23 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[3-[4-[3-[[4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]-3-(4-chlorophenyl)propyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]imidazo[4,5-b]pyridine-5-carboxamide is sourced from PubChem (CID 176576937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).