N-[5-[5-(1,5-dimethylpyrazol-4-yl)-1-[[4-[5-(1,5-dimethylpyrazol-4-yl)-4-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-[methyl(prop-2-enoyl)amino]phenoxy]methyl]-4-methyl-2-[4-(1-methylpiperidin-4-yl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]-2-methoxyphenyl]-N,2-dimethylpropanamide

C72H81N13O4 — CID 156833864

About N-[5-[5-(1,5-dimethylpyrazol-4-yl)-1-[[4-[5-(1,5-dimethylpyrazol-4-yl)-4-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-[methyl(prop-2-enoyl)amino]phenoxy]methyl]-4-methyl-2-[4-(1-methylpiperidin-4-yl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]-2-methoxyphenyl]-N,2-dimethylpropanamide

N-[5-[5-(1,5-dimethylpyrazol-4-yl)-1-[[4-[5-(1,5-dimethylpyrazol-4-yl)-4-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-[methyl(prop-2-enoyl)amino]phenoxy]methyl]-4-methyl-2-[4-(1-methylpiperidin-4-yl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]-2-methoxyphenyl]-N,2-dimethylpropanamide (PubChem CID 156833864) has the molecular formula C72H81N13O4 and a molecular weight of 1192.53 g/mol. Its IUPAC name is N-[5-[5-(1,5-dimethylpyrazol-4-yl)-1-[[4-[5-(1,5-dimethylpyrazol-4-yl)-4-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-[methyl(prop-2-enoyl)amino]phenoxy]methyl]-4-methyl-2-[4-(1-methylpiperidin-4-yl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]-2-methoxyphenyl]-N,2-dimethylpropanamide.

Molecular Properties

• Compound Name: N-[5-[5-(1,5-dimethylpyrazol-4-yl)-1-[[4-[5-(1,5-dimethylpyrazol-4-yl)-4-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-[methyl(prop-2-enoyl)amino]phenoxy]methyl]-4-methyl-2-[4-(1-methylpiperidin-4-yl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]-2-methoxyphenyl]-N,2-dimethylpropanamide
• PubChem CID: 156833864
• Molecular Formula: C72H81N13O4
• Molecular Weight: 1192.53 g/mol
• Exact Mass: 1191.65
• IUPAC Name: N-[5-[5-(1,5-dimethylpyrazol-4-yl)-1-[[4-[5-(1,5-dimethylpyrazol-4-yl)-4-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-[methyl(prop-2-enoyl)amino]phenoxy]methyl]-4-methyl-2-[4-(1-methylpiperidin-4-yl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]-2-methoxyphenyl]-N,2-dimethylpropanamide
• SMILES: C=CC(=O)N(C)c1cc(-c2c(-c3ccc(N4CCN(C)CC4)cc3)[nH]c3ncc(-c4cnn(C)c4C)c(C)c23)ccc1OCn1c(-c2ccc(C3CCN(C)CC3)cc2)c(-c2ccc(OC)c(N(C)C(=O)C(C)C)c2)c2c(C)c(-c3cnn(C)c3C)cnc21
• InChI: InChI=1S/C72H81N13O4/c1-15-63(86)80(10)60-36-52(66-64-44(4)55(57-40-75-82(12)46(57)6)38-73-70(64)77-68(66)50-20-24-54(25-21-50)84-34-32-79(9)33-35-84)23-27-62(60)89-42-85-69(51-18-16-48(17-19-51)49-28-30-78(8)31-29-49)67(53-22-26-61(88-14)59(37-53)81(11)72(87)43(2)3)65-45(5)56(39-74-71(65)85)58-41-76-83(13)47(58)7/h15-27,36-41,43,49H,1,28-35,42H2,2-14H3,(H,73,77)
• InChIKey: KYWCLTBZUGUHSZ-UHFFFAOYSA-N
• XLogP: 12.99
• TPSA: 150.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1192.53
LogP ≤ 5	12.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[5-(1,5-dimethylpyrazol-4-yl)-1-[[4-[5-(1,5-dimethylpyrazol-4-yl)-4-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-[methyl(prop-2-enoyl)amino]phenoxy]methyl]-4-methyl-2-[4-(1-methylpiperidin-4-yl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]-2-methoxyphenyl]-N,2-dimethylpropanamide?

The IUPAC name of N-[5-[5-(1,5-dimethylpyrazol-4-yl)-1-[[4-[5-(1,5-dimethylpyrazol-4-yl)-4-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-[methyl(prop-2-enoyl)amino]phenoxy]methyl]-4-methyl-2-[4-(1-methylpiperidin-4-yl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]-2-methoxyphenyl]-N,2-dimethylpropanamide (CID 156833864) is N-[5-[5-(1,5-dimethylpyrazol-4-yl)-1-[[4-[5-(1,5-dimethylpyrazol-4-yl)-4-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-[methyl(prop-2-enoyl)amino]phenoxy]methyl]-4-methyl-2-[4-(1-methylpiperidin-4-yl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]-2-methoxyphenyl]-N,2-dimethylpropanamide.

What is the SMILES notation for N-[5-[5-(1,5-dimethylpyrazol-4-yl)-1-[[4-[5-(1,5-dimethylpyrazol-4-yl)-4-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-[methyl(prop-2-enoyl)amino]phenoxy]methyl]-4-methyl-2-[4-(1-methylpiperidin-4-yl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]-2-methoxyphenyl]-N,2-dimethylpropanamide?

The canonical SMILES for N-[5-[5-(1,5-dimethylpyrazol-4-yl)-1-[[4-[5-(1,5-dimethylpyrazol-4-yl)-4-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-[methyl(prop-2-enoyl)amino]phenoxy]methyl]-4-methyl-2-[4-(1-methylpiperidin-4-yl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]-2-methoxyphenyl]-N,2-dimethylpropanamide is C=CC(=O)N(C)c1cc(-c2c(-c3ccc(N4CCN(C)CC4)cc3)[nH]c3ncc(-c4cnn(C)c4C)c(C)c23)ccc1OCn1c(-c2ccc(C3CCN(C)CC3)cc2)c(-c2ccc(OC)c(N(C)C(=O)C(C)C)c2)c2c(C)c(-c3cnn(C)c3C)cnc21.

What is the InChIKey of N-[5-[5-(1,5-dimethylpyrazol-4-yl)-1-[[4-[5-(1,5-dimethylpyrazol-4-yl)-4-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-[methyl(prop-2-enoyl)amino]phenoxy]methyl]-4-methyl-2-[4-(1-methylpiperidin-4-yl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]-2-methoxyphenyl]-N,2-dimethylpropanamide?

The InChIKey is KYWCLTBZUGUHSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H81N13O4/c1-15-63(86)80(10)60-36-52(66-64-44(4)55(57-40-75-82(12)46(57)6)38-73-70(64)77-68(66)50-20-24-54(25-21-50)84-34-32-79(9)33-35-84)23-27-62(60)89-42-85-69(51-18-16-48(17-19-51)49-28-30-78(8)31-29-49)67(53-22-26-61(88-14)59(37-53)81(11)72(87)43(2)3)65-45(5)56(39-74-71(65)85)58-41-76-83(13)47(58)7/h15-27,36-41,43,49H,1,28-35,42H2,2-14H3,(H,73,77).

What are the key properties of N-[5-[5-(1,5-dimethylpyrazol-4-yl)-1-[[4-[5-(1,5-dimethylpyrazol-4-yl)-4-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-[methyl(prop-2-enoyl)amino]phenoxy]methyl]-4-methyl-2-[4-(1-methylpiperidin-4-yl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]-2-methoxyphenyl]-N,2-dimethylpropanamide?

N-[5-[5-(1,5-dimethylpyrazol-4-yl)-1-[[4-[5-(1,5-dimethylpyrazol-4-yl)-4-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-[methyl(prop-2-enoyl)amino]phenoxy]methyl]-4-methyl-2-[4-(1-methylpiperidin-4-yl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]-2-methoxyphenyl]-N,2-dimethylpropanamide has a molecular weight of 1192.53 g/mol, XLogP of 12.99, 16 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[5-(1,5-dimethylpyrazol-4-yl)-1-[[4-[5-(1,5-dimethylpyrazol-4-yl)-4-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-[methyl(prop-2-enoyl)amino]phenoxy]methyl]-4-methyl-2-[4-(1-methylpiperidin-4-yl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]-2-methoxyphenyl]-N,2-dimethylpropanamide is sourced from PubChem (CID 156833864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).