N-[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]-3-fluoro-2-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]phenyl]prop-2-enamide

C40H46FN9O5 — CID 164756245

About N-[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]-3-fluoro-2-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]phenyl]prop-2-enamide

N-[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]-3-fluoro-2-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]phenyl]prop-2-enamide (PubChem CID 164756245) has the molecular formula C40H46FN9O5 and a molecular weight of 751.86 g/mol. Its IUPAC name is N-[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]-3-fluoro-2-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[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]-3-fluoro-2-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]phenyl]prop-2-enamide
• PubChem CID: 164756245
• Molecular Formula: C40H46FN9O5
• Molecular Weight: 751.86 g/mol
• Exact Mass: 751.36
• IUPAC Name: N-[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]-3-fluoro-2-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nc(-c3ccnc(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)c3CO)cn(C)c2=O)cc(F)c1N1CCN(C2COC2)CC1C
• InChI: InChI=1S/C40H46FN9O5/c1-6-34(52)44-30-15-25(14-29(41)35(30)48-10-9-47(18-23(48)2)26-21-55-22-26)43-36-39(54)46(5)19-31(45-36)27-7-8-42-37(28(27)20-51)50-12-11-49-32(38(50)53)13-24-16-40(3,4)17-33(24)49/h6-8,13-15,19,23,26,51H,1,9-12,16-18,20-22H2,2-5H3,(H,43,45)(H,44,52)
• InChIKey: PDGPKFCIBQQNIB-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 150.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.86
LogP ≤ 5	3.84
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-[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]-3-fluoro-2-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]phenyl]prop-2-enamide?

The IUPAC name of N-[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]-3-fluoro-2-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]phenyl]prop-2-enamide (CID 164756245) is N-[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]-3-fluoro-2-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[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]-3-fluoro-2-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]phenyl]prop-2-enamide?

The canonical SMILES for N-[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]-3-fluoro-2-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nc(-c3ccnc(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)c3CO)cn(C)c2=O)cc(F)c1N1CCN(C2COC2)CC1C.

What is the InChIKey of N-[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]-3-fluoro-2-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]phenyl]prop-2-enamide?

The InChIKey is PDGPKFCIBQQNIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46FN9O5/c1-6-34(52)44-30-15-25(14-29(41)35(30)48-10-9-47(18-23(48)2)26-21-55-22-26)43-36-39(54)46(5)19-31(45-36)27-7-8-42-37(28(27)20-51)50-12-11-49-32(38(50)53)13-24-16-40(3,4)17-33(24)49/h6-8,13-15,19,23,26,51H,1,9-12,16-18,20-22H2,2-5H3,(H,43,45)(H,44,52).

What are the key properties of N-[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]-3-fluoro-2-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]phenyl]prop-2-enamide?

N-[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]-3-fluoro-2-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]phenyl]prop-2-enamide has a molecular weight of 751.86 g/mol, XLogP of 3.84, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[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]-3-fluoro-2-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 164756245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).