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-methyl-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-3-propan-2-ylsulfonylphenyl]prop-2-enamide

C43H53N9O6S — CID 164756326

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-methyl-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-3-propan-2-ylsulfonylphenyl]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-methyl-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-3-propan-2-ylsulfonylphenyl]prop-2-enamide (PubChem CID 164756326) has the molecular formula C43H53N9O6S and a molecular weight of 824.02 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-methyl-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-3-propan-2-ylsulfonylphenyl]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-methyl-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-3-propan-2-ylsulfonylphenyl]prop-2-enamide
• PubChem CID: 164756326
• Molecular Formula: C43H53N9O6S
• Molecular Weight: 824.02 g/mol
• Exact Mass: 823.38
• 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-methyl-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-3-propan-2-ylsulfonylphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nc(-c3ccnc(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)c3C)cn(C)c2=O)cc(S(=O)(=O)C(C)C)c1N1CCN(C2COC2)CC1C
• InChI: InChI=1S/C43H53N9O6S/c1-9-37(53)46-32-17-29(18-36(59(56,57)25(2)3)38(32)50-13-12-49(21-26(50)4)30-23-58-24-30)45-39-42(55)48(8)22-33(47-39)31-10-11-44-40(27(31)5)52-15-14-51-34(41(52)54)16-28-19-43(6,7)20-35(28)51/h9-11,16-18,22,25-26,30H,1,12-15,19-21,23-24H2,2-8H3,(H,45,47)(H,46,53)
• InChIKey: SDKZPRIHMZTRLW-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 164.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	824.02
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	2
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-[5-[[6-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-methyl-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-3-propan-2-ylsulfonylphenyl]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-methyl-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-3-propan-2-ylsulfonylphenyl]prop-2-enamide (CID 164756326) 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-methyl-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-3-propan-2-ylsulfonylphenyl]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-methyl-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-3-propan-2-ylsulfonylphenyl]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-methyl-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-3-propan-2-ylsulfonylphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nc(-c3ccnc(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)c3C)cn(C)c2=O)cc(S(=O)(=O)C(C)C)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-methyl-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-3-propan-2-ylsulfonylphenyl]prop-2-enamide?

The InChIKey is SDKZPRIHMZTRLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H53N9O6S/c1-9-37(53)46-32-17-29(18-36(59(56,57)25(2)3)38(32)50-13-12-49(21-26(50)4)30-23-58-24-30)45-39-42(55)48(8)22-33(47-39)31-10-11-44-40(27(31)5)52-15-14-51-34(41(52)54)16-28-19-43(6,7)20-35(28)51/h9-11,16-18,22,25-26,30H,1,12-15,19-21,23-24H2,2-8H3,(H,45,47)(H,46,53).

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-methyl-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-3-propan-2-ylsulfonylphenyl]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-methyl-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-3-propan-2-ylsulfonylphenyl]prop-2-enamide has a molecular weight of 824.02 g/mol, XLogP of 4.70, 10 rotatable bonds, 2 hydrogen bond donors, and 13 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-methyl-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-3-propan-2-ylsulfonylphenyl]prop-2-enamide is sourced from PubChem (CID 164756326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).