N-[2-[(2S)-4-[(2R,6R)-2,6-dimethyloxan-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

C44H55N9O5 — CID 162716740

About N-[2-[(2S)-4-[(2R,6R)-2,6-dimethyloxan-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-[(2S)-4-[(2R,6R)-2,6-dimethyloxan-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 162716740) has the molecular formula C44H55N9O5 and a molecular weight of 789.98 g/mol. Its IUPAC name is N-[2-[(2S)-4-[(2R,6R)-2,6-dimethyloxan-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-[(2S)-4-[(2R,6R)-2,6-dimethyloxan-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: 162716740
• Molecular Formula: C44H55N9O5
• Molecular Weight: 789.98 g/mol
• Exact Mass: 789.43
• IUPAC Name: N-[2-[(2S)-4-[(2R,6R)-2,6-dimethyloxan-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(C2C[C@@H](C)O[C@H](C)C2)C[C@@H]1C
• InChI: InChI=1S/C44H55N9O5/c1-8-39(55)47-34-20-30(9-10-36(34)51-14-13-50(23-26(51)2)31-17-27(3)58-28(4)18-31)46-40-43(57)49(7)24-35(48-40)32-11-12-45-41(33(32)25-54)53-16-15-52-37(42(53)56)19-29-21-44(5,6)22-38(29)52/h8-12,19-20,24,26-28,31,54H,1,13-18,21-23,25H2,2-7H3,(H,46,48)(H,47,55)/t26-,27+,28+/m0/s1
• InChIKey: QHQVKGWUQQONTE-UPRLRBBYSA-N
• XLogP: 5.26
• TPSA: 150.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	789.98
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-4-[(2R,6R)-2,6-dimethyloxan-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-[(2S)-4-[(2R,6R)-2,6-dimethyloxan-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 162716740) is N-[2-[(2S)-4-[(2R,6R)-2,6-dimethyloxan-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-[(2S)-4-[(2R,6R)-2,6-dimethyloxan-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-[(2S)-4-[(2R,6R)-2,6-dimethyloxan-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(C2C[C@@H](C)O[C@H](C)C2)C[C@@H]1C.

What is the InChIKey of N-[2-[(2S)-4-[(2R,6R)-2,6-dimethyloxan-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 QHQVKGWUQQONTE-UPRLRBBYSA-N. The full InChI is InChI=1S/C44H55N9O5/c1-8-39(55)47-34-20-30(9-10-36(34)51-14-13-50(23-26(51)2)31-17-27(3)58-28(4)18-31)46-40-43(57)49(7)24-35(48-40)32-11-12-45-41(33(32)25-54)53-16-15-52-37(42(53)56)19-29-21-44(5,6)22-38(29)52/h8-12,19-20,24,26-28,31,54H,1,13-18,21-23,25H2,2-7H3,(H,46,48)(H,47,55)/t26-,27+,28+/m0/s1.

What are the key properties of N-[2-[(2S)-4-[(2R,6R)-2,6-dimethyloxan-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-[(2S)-4-[(2R,6R)-2,6-dimethyloxan-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 789.98 g/mol, XLogP of 5.26, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(2S)-4-[(2R,6R)-2,6-dimethyloxan-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 162716740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).