6-(1-ethoxyethenyl)-7-methoxy-2-methyl-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyrimidin-4-amine

C22H22F3N5O4 — CID 172843455

About 6-(1-ethoxyethenyl)-7-methoxy-2-methyl-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyrimidin-4-amine

6-(1-ethoxyethenyl)-7-methoxy-2-methyl-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyrimidin-4-amine (PubChem CID 172843455) has the molecular formula C22H22F3N5O4 and a molecular weight of 477.44 g/mol. Its IUPAC name is 6-(1-ethoxyethenyl)-7-methoxy-2-methyl-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-(1-ethoxyethenyl)-7-methoxy-2-methyl-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyrimidin-4-amine
• PubChem CID: 172843455
• Molecular Formula: C22H22F3N5O4
• Molecular Weight: 477.44 g/mol
• Exact Mass: 477.16
• IUPAC Name: 6-(1-ethoxyethenyl)-7-methoxy-2-methyl-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyrimidin-4-amine
• SMILES: C=C(OCC)c1cc2c(N[C@H](C)c3cc([N+](=O)[O-])cc(C(F)(F)F)c3)nc(C)nc2nc1OC
• InChI: InChI=1S/C22H22F3N5O4/c1-6-34-12(3)17-10-18-19(27-13(4)28-20(18)29-21(17)33-5)26-11(2)14-7-15(22(23,24)25)9-16(8-14)30(31)32/h7-11H,3,6H2,1-2,4-5H3,(H,26,27,28,29)/t11-/m1/s1
• InChIKey: XCIYLUBDPCGXSP-LLVKDONJSA-N
• XLogP: 5.45
• TPSA: 112.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.44
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(1-ethoxyethenyl)-7-methoxy-2-methyl-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyrimidin-4-amine?

The IUPAC name of 6-(1-ethoxyethenyl)-7-methoxy-2-methyl-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyrimidin-4-amine (CID 172843455) is 6-(1-ethoxyethenyl)-7-methoxy-2-methyl-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for 6-(1-ethoxyethenyl)-7-methoxy-2-methyl-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyrimidin-4-amine?

The canonical SMILES for 6-(1-ethoxyethenyl)-7-methoxy-2-methyl-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyrimidin-4-amine is C=C(OCC)c1cc2c(N[C@H](C)c3cc([N+](=O)[O-])cc(C(F)(F)F)c3)nc(C)nc2nc1OC.

What is the InChIKey of 6-(1-ethoxyethenyl)-7-methoxy-2-methyl-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyrimidin-4-amine?

The InChIKey is XCIYLUBDPCGXSP-LLVKDONJSA-N. The full InChI is InChI=1S/C22H22F3N5O4/c1-6-34-12(3)17-10-18-19(27-13(4)28-20(18)29-21(17)33-5)26-11(2)14-7-15(22(23,24)25)9-16(8-14)30(31)32/h7-11H,3,6H2,1-2,4-5H3,(H,26,27,28,29)/t11-/m1/s1.

What are the key properties of 6-(1-ethoxyethenyl)-7-methoxy-2-methyl-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyrimidin-4-amine?

6-(1-ethoxyethenyl)-7-methoxy-2-methyl-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyrimidin-4-amine has a molecular weight of 477.44 g/mol, XLogP of 5.45, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(1-ethoxyethenyl)-7-methoxy-2-methyl-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 172843455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).