N-[(1S,2R)-4-cyclobutyl-2-[[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide

C28H33F3N6O3 — CID 167203355

About N-[(1S,2R)-4-cyclobutyl-2-[[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide

N-[(1S,2R)-4-cyclobutyl-2-[[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide (PubChem CID 167203355) has the molecular formula C28H33F3N6O3 and a molecular weight of 558.61 g/mol. Its IUPAC name is N-[(1S,2R)-4-cyclobutyl-2-[[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[(1S,2R)-4-cyclobutyl-2-[[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide
• PubChem CID: 167203355
• Molecular Formula: C28H33F3N6O3
• Molecular Weight: 558.61 g/mol
• Exact Mass: 558.26
• IUPAC Name: N-[(1S,2R)-4-cyclobutyl-2-[[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide
• SMILES: C=CC(=O)N[C@H]1CCC(C2CCC2)C[C@H]1Nc1ncc2c(n1)N(C)C(=O)N(c1cc(OC)cc(C(F)(F)F)c1)C2
• InChI: InChI=1S/C28H33F3N6O3/c1-4-24(38)33-22-9-8-17(16-6-5-7-16)10-23(22)34-26-32-14-18-15-37(27(39)36(2)25(18)35-26)20-11-19(28(29,30)31)12-21(13-20)40-3/h4,11-14,16-17,22-23H,1,5-10,15H2,2-3H3,(H,33,38)(H,32,34,35)/t17?,22-,23+/m0/s1
• InChIKey: RYZBMNRIWUHYIA-VBMOORDVSA-N
• XLogP: 5.13
• TPSA: 99.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.61
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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)-4-cyclobutyl-2-[[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide?

The IUPAC name of N-[(1S,2R)-4-cyclobutyl-2-[[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide (CID 167203355) is N-[(1S,2R)-4-cyclobutyl-2-[[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide.

What is the SMILES notation for N-[(1S,2R)-4-cyclobutyl-2-[[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide?

The canonical SMILES for N-[(1S,2R)-4-cyclobutyl-2-[[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide is C=CC(=O)N[C@H]1CCC(C2CCC2)C[C@H]1Nc1ncc2c(n1)N(C)C(=O)N(c1cc(OC)cc(C(F)(F)F)c1)C2.

What is the InChIKey of N-[(1S,2R)-4-cyclobutyl-2-[[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide?

The InChIKey is RYZBMNRIWUHYIA-VBMOORDVSA-N. The full InChI is InChI=1S/C28H33F3N6O3/c1-4-24(38)33-22-9-8-17(16-6-5-7-16)10-23(22)34-26-32-14-18-15-37(27(39)36(2)25(18)35-26)20-11-19(28(29,30)31)12-21(13-20)40-3/h4,11-14,16-17,22-23H,1,5-10,15H2,2-3H3,(H,33,38)(H,32,34,35)/t17?,22-,23+/m0/s1.

What are the key properties of N-[(1S,2R)-4-cyclobutyl-2-[[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide?

N-[(1S,2R)-4-cyclobutyl-2-[[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide has a molecular weight of 558.61 g/mol, XLogP of 5.13, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,2R)-4-cyclobutyl-2-[[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide is sourced from PubChem (CID 167203355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).