N-[5-[5-[1-(2-hydroxypropyl)pyrazol-4-yl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1-[[4-[2-[4-(4-methylpiperazin-1-yl)phenyl]-5-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(prop-2-enoylamino)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide

C65H66N14O3 — CID 156833978

About N-[5-[5-[1-(2-hydroxypropyl)pyrazol-4-yl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1-[[4-[2-[4-(4-methylpiperazin-1-yl)phenyl]-5-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(prop-2-enoylamino)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide

N-[5-[5-[1-(2-hydroxypropyl)pyrazol-4-yl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1-[[4-[2-[4-(4-methylpiperazin-1-yl)phenyl]-5-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(prop-2-enoylamino)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide (PubChem CID 156833978) has the molecular formula C65H66N14O3 and a molecular weight of 1091.34 g/mol. Its IUPAC name is N-[5-[5-[1-(2-hydroxypropyl)pyrazol-4-yl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1-[[4-[2-[4-(4-methylpiperazin-1-yl)phenyl]-5-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(prop-2-enoylamino)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[5-[1-(2-hydroxypropyl)pyrazol-4-yl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1-[[4-[2-[4-(4-methylpiperazin-1-yl)phenyl]-5-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(prop-2-enoylamino)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide
• PubChem CID: 156833978
• Molecular Formula: C65H66N14O3
• Molecular Weight: 1091.34 g/mol
• Exact Mass: 1090.54
• IUPAC Name: N-[5-[5-[1-(2-hydroxypropyl)pyrazol-4-yl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1-[[4-[2-[4-(4-methylpiperazin-1-yl)phenyl]-5-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(prop-2-enoylamino)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(-c2c(-c3ccc(N4CCN(C)CC4)cc3)n(Cc3ccc(-c4c(-c5ccc(N6CCN(C)CC6)cc5)[nH]c5ncc(-c6cn[nH]c6)cc45)cc3NC(=O)C=C)c3ncc(-c4cnn(CC(C)O)c4)cc23)ccc1C
• InChI: InChI=1S/C65H66N14O3/c1-7-58(81)71-56-31-46(10-9-41(56)3)61-55-30-49(51-37-70-78(39-51)38-42(4)80)34-67-65(55)79(63(61)44-15-19-53(20-16-44)77-27-23-75(6)24-28-77)40-47-12-11-45(32-57(47)72-59(82)8-2)60-54-29-48(50-35-68-69-36-50)33-66-64(54)73-62(60)43-13-17-52(18-14-43)76-25-21-74(5)22-26-76/h7-20,29-37,39,42,80H,1-2,21-28,38,40H2,3-6H3,(H,66,73)(H,68,69)(H,71,81)(H,72,82)
• InChIKey: RESSKMMIFJFEFD-UHFFFAOYSA-N
• XLogP: 10.32
• TPSA: 184.39 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1091.34
LogP ≤ 5	10.32
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

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-(2-hydroxypropyl)pyrazol-4-yl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1-[[4-[2-[4-(4-methylpiperazin-1-yl)phenyl]-5-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(prop-2-enoylamino)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide?

The IUPAC name of N-[5-[5-[1-(2-hydroxypropyl)pyrazol-4-yl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1-[[4-[2-[4-(4-methylpiperazin-1-yl)phenyl]-5-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(prop-2-enoylamino)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide (CID 156833978) is N-[5-[5-[1-(2-hydroxypropyl)pyrazol-4-yl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1-[[4-[2-[4-(4-methylpiperazin-1-yl)phenyl]-5-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(prop-2-enoylamino)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[5-[1-(2-hydroxypropyl)pyrazol-4-yl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1-[[4-[2-[4-(4-methylpiperazin-1-yl)phenyl]-5-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(prop-2-enoylamino)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide?

The canonical SMILES for N-[5-[5-[1-(2-hydroxypropyl)pyrazol-4-yl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1-[[4-[2-[4-(4-methylpiperazin-1-yl)phenyl]-5-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(prop-2-enoylamino)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide is C=CC(=O)Nc1cc(-c2c(-c3ccc(N4CCN(C)CC4)cc3)n(Cc3ccc(-c4c(-c5ccc(N6CCN(C)CC6)cc5)[nH]c5ncc(-c6cn[nH]c6)cc45)cc3NC(=O)C=C)c3ncc(-c4cnn(CC(C)O)c4)cc23)ccc1C.

What is the InChIKey of N-[5-[5-[1-(2-hydroxypropyl)pyrazol-4-yl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1-[[4-[2-[4-(4-methylpiperazin-1-yl)phenyl]-5-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(prop-2-enoylamino)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide?

The InChIKey is RESSKMMIFJFEFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H66N14O3/c1-7-58(81)71-56-31-46(10-9-41(56)3)61-55-30-49(51-37-70-78(39-51)38-42(4)80)34-67-65(55)79(63(61)44-15-19-53(20-16-44)77-27-23-75(6)24-28-77)40-47-12-11-45(32-57(47)72-59(82)8-2)60-54-29-48(50-35-68-69-36-50)33-66-64(54)73-62(60)43-13-17-52(18-14-43)76-25-21-74(5)22-26-76/h7-20,29-37,39,42,80H,1-2,21-28,38,40H2,3-6H3,(H,66,73)(H,68,69)(H,71,81)(H,72,82).

What are the key properties of N-[5-[5-[1-(2-hydroxypropyl)pyrazol-4-yl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1-[[4-[2-[4-(4-methylpiperazin-1-yl)phenyl]-5-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(prop-2-enoylamino)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide?

N-[5-[5-[1-(2-hydroxypropyl)pyrazol-4-yl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1-[[4-[2-[4-(4-methylpiperazin-1-yl)phenyl]-5-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(prop-2-enoylamino)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide has a molecular weight of 1091.34 g/mol, XLogP of 10.32, 16 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[5-[1-(2-hydroxypropyl)pyrazol-4-yl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1-[[4-[2-[4-(4-methylpiperazin-1-yl)phenyl]-5-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(prop-2-enoylamino)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide is sourced from PubChem (CID 156833978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).