N-[2-[4-[1-(2-tert-butyl-4-pyridinyl)piperidin-4-yl]-2-methylpiperazin-1-yl]-5-[[6-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]phenyl]prop-2-enamide

C51H63N11O4 — CID 172525030

About N-[2-[4-[1-(2-tert-butyl-4-pyridinyl)piperidin-4-yl]-2-methylpiperazin-1-yl]-5-[[6-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]phenyl]prop-2-enamide

N-[2-[4-[1-(2-tert-butyl-4-pyridinyl)piperidin-4-yl]-2-methylpiperazin-1-yl]-5-[[6-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 172525030) has the molecular formula C51H63N11O4 and a molecular weight of 894.14 g/mol. Its IUPAC name is N-[2-[4-[1-(2-tert-butyl-4-pyridinyl)piperidin-4-yl]-2-methylpiperazin-1-yl]-5-[[6-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[4-[1-(2-tert-butyl-4-pyridinyl)piperidin-4-yl]-2-methylpiperazin-1-yl]-5-[[6-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 172525030
• Molecular Formula: C51H63N11O4
• Molecular Weight: 894.14 g/mol
• Exact Mass: 893.51
• IUPAC Name: N-[2-[4-[1-(2-tert-butyl-4-pyridinyl)piperidin-4-yl]-2-methylpiperazin-1-yl]-5-[[6-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nc(-c3ccnc(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)c3CO)cn(C)c2=O)ccc1N1CCN(C2CCN(c3ccnc(C(C)(C)C)c3)CC2)CC1C
• InChI: InChI=1S/C51H63N11O4/c1-9-45(64)55-39-25-34(10-11-41(39)60-21-20-59(29-32(60)2)35-14-18-58(19-15-35)36-12-16-52-44(26-36)50(3,4)5)54-46-49(66)57(8)30-40(56-46)37-13-17-53-47(38(37)31-63)62-23-22-61-42(48(62)65)24-33-27-51(6,7)28-43(33)61/h9-13,16-17,24-26,30,32,35,63H,1,14-15,18-23,27-29,31H2,2-8H3,(H,54,56)(H,55,64)
• InChIKey: XNNLCCBQYRQBDL-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 156.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	894.14
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[1-(2-tert-butyl-4-pyridinyl)piperidin-4-yl]-2-methylpiperazin-1-yl]-5-[[6-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[2-[4-[1-(2-tert-butyl-4-pyridinyl)piperidin-4-yl]-2-methylpiperazin-1-yl]-5-[[6-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]phenyl]prop-2-enamide (CID 172525030) is N-[2-[4-[1-(2-tert-butyl-4-pyridinyl)piperidin-4-yl]-2-methylpiperazin-1-yl]-5-[[6-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]phenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[4-[1-(2-tert-butyl-4-pyridinyl)piperidin-4-yl]-2-methylpiperazin-1-yl]-5-[[6-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[2-[4-[1-(2-tert-butyl-4-pyridinyl)piperidin-4-yl]-2-methylpiperazin-1-yl]-5-[[6-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nc(-c3ccnc(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)c3CO)cn(C)c2=O)ccc1N1CCN(C2CCN(c3ccnc(C(C)(C)C)c3)CC2)CC1C.

What is the InChIKey of N-[2-[4-[1-(2-tert-butyl-4-pyridinyl)piperidin-4-yl]-2-methylpiperazin-1-yl]-5-[[6-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]phenyl]prop-2-enamide?

The InChIKey is XNNLCCBQYRQBDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H63N11O4/c1-9-45(64)55-39-25-34(10-11-41(39)60-21-20-59(29-32(60)2)35-14-18-58(19-15-35)36-12-16-52-44(26-36)50(3,4)5)54-46-49(66)57(8)30-40(56-46)37-13-17-53-47(38(37)31-63)62-23-22-61-42(48(62)65)24-33-27-51(6,7)28-43(33)61/h9-13,16-17,24-26,30,32,35,63H,1,14-15,18-23,27-29,31H2,2-8H3,(H,54,56)(H,55,64).

What are the key properties of N-[2-[4-[1-(2-tert-butyl-4-pyridinyl)piperidin-4-yl]-2-methylpiperazin-1-yl]-5-[[6-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]phenyl]prop-2-enamide?

N-[2-[4-[1-(2-tert-butyl-4-pyridinyl)piperidin-4-yl]-2-methylpiperazin-1-yl]-5-[[6-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]phenyl]prop-2-enamide has a molecular weight of 894.14 g/mol, XLogP of 6.66, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[1-(2-tert-butyl-4-pyridinyl)piperidin-4-yl]-2-methylpiperazin-1-yl]-5-[[6-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 172525030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).