N-[4-[4-[2-[4-[[4-[3-[1-[3-[[ethyl(methyl)amino]sulfanylamino]-2,6-difluorophenyl]ethenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]piperazin-1-yl]prop-2-enyl]piperazin-1-yl]phenyl]-2,6-dimethylidenepiperidin-3-amine

C49H58F2N10S — CID 166900555

About N-[4-[4-[2-[4-[[4-[3-[1-[3-[[ethyl(methyl)amino]sulfanylamino]-2,6-difluorophenyl]ethenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]piperazin-1-yl]prop-2-enyl]piperazin-1-yl]phenyl]-2,6-dimethylidenepiperidin-3-amine

N-[4-[4-[2-[4-[[4-[3-[1-[3-[[ethyl(methyl)amino]sulfanylamino]-2,6-difluorophenyl]ethenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]piperazin-1-yl]prop-2-enyl]piperazin-1-yl]phenyl]-2,6-dimethylidenepiperidin-3-amine (PubChem CID 166900555) has the molecular formula C49H58F2N10S and a molecular weight of 857.14 g/mol. Its IUPAC name is N-[4-[4-[2-[4-[[4-[3-[1-[3-[[ethyl(methyl)amino]sulfanylamino]-2,6-difluorophenyl]ethenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]piperazin-1-yl]prop-2-enyl]piperazin-1-yl]phenyl]-2,6-dimethylidenepiperidin-3-amine.

Molecular Properties

• Compound Name: N-[4-[4-[2-[4-[[4-[3-[1-[3-[[ethyl(methyl)amino]sulfanylamino]-2,6-difluorophenyl]ethenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]piperazin-1-yl]prop-2-enyl]piperazin-1-yl]phenyl]-2,6-dimethylidenepiperidin-3-amine
• PubChem CID: 166900555
• Molecular Formula: C49H58F2N10S
• Molecular Weight: 857.14 g/mol
• Exact Mass: 856.45
• IUPAC Name: N-[4-[4-[2-[4-[[4-[3-[1-[3-[[ethyl(methyl)amino]sulfanylamino]-2,6-difluorophenyl]ethenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]piperazin-1-yl]prop-2-enyl]piperazin-1-yl]phenyl]-2,6-dimethylidenepiperidin-3-amine
• SMILES: C=C1CCC(Nc2ccc(N3CCN(CC(=C)N4CCN(Cc5ccc(-c6cnc7[nH]cc(C(=C)c8c(F)ccc(NSN(C)CC)c8F)c7c6)cc5)CC4)CC3)cc2)C(=C)N1
• InChI: InChI=1S/C49H58F2N10S/c1-7-57(6)62-56-46-19-17-44(50)47(48(46)51)35(4)43-30-53-49-42(43)28-39(29-52-49)38-11-9-37(10-12-38)32-59-20-24-60(25-21-59)34(3)31-58-22-26-61(27-23-58)41-15-13-40(14-16-41)55-45-18-8-33(2)54-36(45)5/h9-17,19,28-30,45,54-56H,2-5,7-8,18,20-27,31-32H2,1,6H3,(H,52,53)
• InChIKey: AOXVWHNGDYFCTE-UHFFFAOYSA-N
• XLogP: 9.14
• TPSA: 80.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	857.14
LogP ≤ 5	9.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[2-[4-[[4-[3-[1-[3-[[ethyl(methyl)amino]sulfanylamino]-2,6-difluorophenyl]ethenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]piperazin-1-yl]prop-2-enyl]piperazin-1-yl]phenyl]-2,6-dimethylidenepiperidin-3-amine?

The IUPAC name of N-[4-[4-[2-[4-[[4-[3-[1-[3-[[ethyl(methyl)amino]sulfanylamino]-2,6-difluorophenyl]ethenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]piperazin-1-yl]prop-2-enyl]piperazin-1-yl]phenyl]-2,6-dimethylidenepiperidin-3-amine (CID 166900555) is N-[4-[4-[2-[4-[[4-[3-[1-[3-[[ethyl(methyl)amino]sulfanylamino]-2,6-difluorophenyl]ethenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]piperazin-1-yl]prop-2-enyl]piperazin-1-yl]phenyl]-2,6-dimethylidenepiperidin-3-amine.

What is the SMILES notation for N-[4-[4-[2-[4-[[4-[3-[1-[3-[[ethyl(methyl)amino]sulfanylamino]-2,6-difluorophenyl]ethenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]piperazin-1-yl]prop-2-enyl]piperazin-1-yl]phenyl]-2,6-dimethylidenepiperidin-3-amine?

The canonical SMILES for N-[4-[4-[2-[4-[[4-[3-[1-[3-[[ethyl(methyl)amino]sulfanylamino]-2,6-difluorophenyl]ethenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]piperazin-1-yl]prop-2-enyl]piperazin-1-yl]phenyl]-2,6-dimethylidenepiperidin-3-amine is C=C1CCC(Nc2ccc(N3CCN(CC(=C)N4CCN(Cc5ccc(-c6cnc7[nH]cc(C(=C)c8c(F)ccc(NSN(C)CC)c8F)c7c6)cc5)CC4)CC3)cc2)C(=C)N1.

What is the InChIKey of N-[4-[4-[2-[4-[[4-[3-[1-[3-[[ethyl(methyl)amino]sulfanylamino]-2,6-difluorophenyl]ethenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]piperazin-1-yl]prop-2-enyl]piperazin-1-yl]phenyl]-2,6-dimethylidenepiperidin-3-amine?

The InChIKey is AOXVWHNGDYFCTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H58F2N10S/c1-7-57(6)62-56-46-19-17-44(50)47(48(46)51)35(4)43-30-53-49-42(43)28-39(29-52-49)38-11-9-37(10-12-38)32-59-20-24-60(25-21-59)34(3)31-58-22-26-61(27-23-58)41-15-13-40(14-16-41)55-45-18-8-33(2)54-36(45)5/h9-17,19,28-30,45,54-56H,2-5,7-8,18,20-27,31-32H2,1,6H3,(H,52,53).

What are the key properties of N-[4-[4-[2-[4-[[4-[3-[1-[3-[[ethyl(methyl)amino]sulfanylamino]-2,6-difluorophenyl]ethenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]piperazin-1-yl]prop-2-enyl]piperazin-1-yl]phenyl]-2,6-dimethylidenepiperidin-3-amine?

N-[4-[4-[2-[4-[[4-[3-[1-[3-[[ethyl(methyl)amino]sulfanylamino]-2,6-difluorophenyl]ethenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]piperazin-1-yl]prop-2-enyl]piperazin-1-yl]phenyl]-2,6-dimethylidenepiperidin-3-amine has a molecular weight of 857.14 g/mol, XLogP of 9.14, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[2-[4-[[4-[3-[1-[3-[[ethyl(methyl)amino]sulfanylamino]-2,6-difluorophenyl]ethenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]piperazin-1-yl]prop-2-enyl]piperazin-1-yl]phenyl]-2,6-dimethylidenepiperidin-3-amine is sourced from PubChem (CID 166900555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).