7-(4-methyl-2-phenoxypyrimidin-5-yl)-6-oxo-N-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-5-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

C28H23N7O4S — CID 139497106

About 7-(4-methyl-2-phenoxypyrimidin-5-yl)-6-oxo-N-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-5-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

7-(4-methyl-2-phenoxypyrimidin-5-yl)-6-oxo-N-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-5-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 139497106) has the molecular formula C28H23N7O4S and a molecular weight of 553.60 g/mol. Its IUPAC name is 7-(4-methyl-2-phenoxypyrimidin-5-yl)-6-oxo-N-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-5-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

Molecular Properties

• Compound Name: 7-(4-methyl-2-phenoxypyrimidin-5-yl)-6-oxo-N-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-5-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• PubChem CID: 139497106
• Molecular Formula: C28H23N7O4S
• Molecular Weight: 553.60 g/mol
• Exact Mass: 553.15
• IUPAC Name: 7-(4-methyl-2-phenoxypyrimidin-5-yl)-6-oxo-N-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-5-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• SMILES: C=CC(=O)N1CCC=C(NC(=O)c2sc3nccc4c3c2NC(=O)N4c2cnc(Oc3ccccc3)nc2C)C1
• InChI: InChI=1S/C28H23N7O4S/c1-3-21(36)34-13-7-8-17(15-34)32-25(37)24-23-22-19(11-12-29-26(22)40-24)35(28(38)33-23)20-14-30-27(31-16(20)2)39-18-9-5-4-6-10-18/h3-6,8-12,14H,1,7,13,15H2,2H3,(H,32,37)(H,33,38)
• InChIKey: VXQGUPRHXRCZST-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 129.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.60
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-(4-methyl-2-phenoxypyrimidin-5-yl)-6-oxo-N-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-5-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The IUPAC name of 7-(4-methyl-2-phenoxypyrimidin-5-yl)-6-oxo-N-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-5-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 139497106) is 7-(4-methyl-2-phenoxypyrimidin-5-yl)-6-oxo-N-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-5-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

What is the SMILES notation for 7-(4-methyl-2-phenoxypyrimidin-5-yl)-6-oxo-N-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-5-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The canonical SMILES for 7-(4-methyl-2-phenoxypyrimidin-5-yl)-6-oxo-N-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-5-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is C=CC(=O)N1CCC=C(NC(=O)c2sc3nccc4c3c2NC(=O)N4c2cnc(Oc3ccccc3)nc2C)C1.

What is the InChIKey of 7-(4-methyl-2-phenoxypyrimidin-5-yl)-6-oxo-N-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-5-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The InChIKey is VXQGUPRHXRCZST-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N7O4S/c1-3-21(36)34-13-7-8-17(15-34)32-25(37)24-23-22-19(11-12-29-26(22)40-24)35(28(38)33-23)20-14-30-27(31-16(20)2)39-18-9-5-4-6-10-18/h3-6,8-12,14H,1,7,13,15H2,2H3,(H,32,37)(H,33,38).

What are the key properties of 7-(4-methyl-2-phenoxypyrimidin-5-yl)-6-oxo-N-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-5-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

7-(4-methyl-2-phenoxypyrimidin-5-yl)-6-oxo-N-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-5-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide has a molecular weight of 553.60 g/mol, XLogP of 4.90, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(4-methyl-2-phenoxypyrimidin-5-yl)-6-oxo-N-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-5-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is sourced from PubChem (CID 139497106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).