N-[5-[[4-[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]pyrimidin-2-yl]amino]-2-[2-methyl-4-(oxan-4-yl)piperazin-1-yl]phenyl]prop-2-enamide

C41H49N9O3 — CID 166033675

About N-[5-[[4-[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]pyrimidin-2-yl]amino]-2-[2-methyl-4-(oxan-4-yl)piperazin-1-yl]phenyl]prop-2-enamide

N-[5-[[4-[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]pyrimidin-2-yl]amino]-2-[2-methyl-4-(oxan-4-yl)piperazin-1-yl]phenyl]prop-2-enamide (PubChem CID 166033675) has the molecular formula C41H49N9O3 and a molecular weight of 715.90 g/mol. Its IUPAC name is N-[5-[[4-[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]pyrimidin-2-yl]amino]-2-[2-methyl-4-(oxan-4-yl)piperazin-1-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[4-[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]pyrimidin-2-yl]amino]-2-[2-methyl-4-(oxan-4-yl)piperazin-1-yl]phenyl]prop-2-enamide
• PubChem CID: 166033675
• Molecular Formula: C41H49N9O3
• Molecular Weight: 715.90 g/mol
• Exact Mass: 715.40
• IUPAC Name: N-[5-[[4-[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]pyrimidin-2-yl]amino]-2-[2-methyl-4-(oxan-4-yl)piperazin-1-yl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(-c3ccnc(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)c3C)n2)ccc1N1CCN(C2CCOCC2)CC1C
• InChI: InChI=1S/C41H49N9O3/c1-6-37(51)45-33-22-29(7-8-34(33)48-16-15-47(25-26(48)2)30-11-19-53-20-12-30)44-40-43-14-10-32(46-40)31-9-13-42-38(27(31)3)50-18-17-49-35(39(50)52)21-28-23-41(4,5)24-36(28)49/h6-10,13-14,21-22,26,30H,1,11-12,15-20,23-25H2,2-5H3,(H,45,51)(H,43,44,46)
• InChIKey: PTKKHUPDTNHAAH-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 120.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.90
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-[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]pyrimidin-2-yl]amino]-2-[2-methyl-4-(oxan-4-yl)piperazin-1-yl]phenyl]prop-2-enamide?

The IUPAC name of N-[5-[[4-[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]pyrimidin-2-yl]amino]-2-[2-methyl-4-(oxan-4-yl)piperazin-1-yl]phenyl]prop-2-enamide (CID 166033675) is N-[5-[[4-[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]pyrimidin-2-yl]amino]-2-[2-methyl-4-(oxan-4-yl)piperazin-1-yl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[4-[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]pyrimidin-2-yl]amino]-2-[2-methyl-4-(oxan-4-yl)piperazin-1-yl]phenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[4-[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]pyrimidin-2-yl]amino]-2-[2-methyl-4-(oxan-4-yl)piperazin-1-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-c3ccnc(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)c3C)n2)ccc1N1CCN(C2CCOCC2)CC1C.

What is the InChIKey of N-[5-[[4-[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]pyrimidin-2-yl]amino]-2-[2-methyl-4-(oxan-4-yl)piperazin-1-yl]phenyl]prop-2-enamide?

The InChIKey is PTKKHUPDTNHAAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H49N9O3/c1-6-37(51)45-33-22-29(7-8-34(33)48-16-15-47(25-26(48)2)30-11-19-53-20-12-30)44-40-43-14-10-32(46-40)31-9-13-42-38(27(31)3)50-18-17-49-35(39(50)52)21-28-23-41(4,5)24-36(28)49/h6-10,13-14,21-22,26,30H,1,11-12,15-20,23-25H2,2-5H3,(H,45,51)(H,43,44,46).

What are the key properties of N-[5-[[4-[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]pyrimidin-2-yl]amino]-2-[2-methyl-4-(oxan-4-yl)piperazin-1-yl]phenyl]prop-2-enamide?

N-[5-[[4-[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]pyrimidin-2-yl]amino]-2-[2-methyl-4-(oxan-4-yl)piperazin-1-yl]phenyl]prop-2-enamide has a molecular weight of 715.90 g/mol, XLogP of 5.99, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[4-[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]pyrimidin-2-yl]amino]-2-[2-methyl-4-(oxan-4-yl)piperazin-1-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 166033675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).