N-[(1S,2R)-2-[[6-oxo-7-(5-phenoxypyrimidin-2-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-3-yl]methylamino]cyclohexyl]prop-2-enamide

C28H27N7O3S — CID 129234229

About N-[(1S,2R)-2-[[6-oxo-7-(5-phenoxypyrimidin-2-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-3-yl]methylamino]cyclohexyl]prop-2-enamide

N-[(1S,2R)-2-[[6-oxo-7-(5-phenoxypyrimidin-2-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-3-yl]methylamino]cyclohexyl]prop-2-enamide (PubChem CID 129234229) has the molecular formula C28H27N7O3S and a molecular weight of 541.64 g/mol. Its IUPAC name is N-[(1S,2R)-2-[[6-oxo-7-(5-phenoxypyrimidin-2-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-3-yl]methylamino]cyclohexyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[(1S,2R)-2-[[6-oxo-7-(5-phenoxypyrimidin-2-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-3-yl]methylamino]cyclohexyl]prop-2-enamide
• PubChem CID: 129234229
• Molecular Formula: C28H27N7O3S
• Molecular Weight: 541.64 g/mol
• Exact Mass: 541.19
• IUPAC Name: N-[(1S,2R)-2-[[6-oxo-7-(5-phenoxypyrimidin-2-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-3-yl]methylamino]cyclohexyl]prop-2-enamide
• SMILES: C=CC(=O)N[C@H]1CCCC[C@H]1NCc1sc2nccc3c2c1NC(=O)N3c1ncc(Oc2ccccc2)cn1
• InChI: InChI=1S/C28H27N7O3S/c1-2-23(36)33-20-11-7-6-10-19(20)30-16-22-25-24-21(12-13-29-26(24)39-22)35(28(37)34-25)27-31-14-18(15-32-27)38-17-8-4-3-5-9-17/h2-5,8-9,12-15,19-20,30H,1,6-7,10-11,16H2,(H,33,36)(H,34,37)/t19-,20+/m1/s1
• InChIKey: PHYOLEYTXMYPNP-UXHICEINSA-N
• XLogP: 5.27
• TPSA: 121.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.64
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	3
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 N-[(1S,2R)-2-[[6-oxo-7-(5-phenoxypyrimidin-2-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-3-yl]methylamino]cyclohexyl]prop-2-enamide?

The IUPAC name of N-[(1S,2R)-2-[[6-oxo-7-(5-phenoxypyrimidin-2-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-3-yl]methylamino]cyclohexyl]prop-2-enamide (CID 129234229) is N-[(1S,2R)-2-[[6-oxo-7-(5-phenoxypyrimidin-2-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-3-yl]methylamino]cyclohexyl]prop-2-enamide.

What is the SMILES notation for N-[(1S,2R)-2-[[6-oxo-7-(5-phenoxypyrimidin-2-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-3-yl]methylamino]cyclohexyl]prop-2-enamide?

The canonical SMILES for N-[(1S,2R)-2-[[6-oxo-7-(5-phenoxypyrimidin-2-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-3-yl]methylamino]cyclohexyl]prop-2-enamide is C=CC(=O)N[C@H]1CCCC[C@H]1NCc1sc2nccc3c2c1NC(=O)N3c1ncc(Oc2ccccc2)cn1.

What is the InChIKey of N-[(1S,2R)-2-[[6-oxo-7-(5-phenoxypyrimidin-2-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-3-yl]methylamino]cyclohexyl]prop-2-enamide?

The InChIKey is PHYOLEYTXMYPNP-UXHICEINSA-N. The full InChI is InChI=1S/C28H27N7O3S/c1-2-23(36)33-20-11-7-6-10-19(20)30-16-22-25-24-21(12-13-29-26(24)39-22)35(28(37)34-25)27-31-14-18(15-32-27)38-17-8-4-3-5-9-17/h2-5,8-9,12-15,19-20,30H,1,6-7,10-11,16H2,(H,33,36)(H,34,37)/t19-,20+/m1/s1.

What are the key properties of N-[(1S,2R)-2-[[6-oxo-7-(5-phenoxypyrimidin-2-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-3-yl]methylamino]cyclohexyl]prop-2-enamide?

N-[(1S,2R)-2-[[6-oxo-7-(5-phenoxypyrimidin-2-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-3-yl]methylamino]cyclohexyl]prop-2-enamide has a molecular weight of 541.64 g/mol, XLogP of 5.27, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,2R)-2-[[6-oxo-7-(5-phenoxypyrimidin-2-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-3-yl]methylamino]cyclohexyl]prop-2-enamide is sourced from PubChem (CID 129234229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).