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

C23H20F3N5O3 — CID 163365693

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

6-(2-cyclopropylethynyl)-7-methoxy-2-methyl-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyrimidin-4-amine (PubChem CID 163365693) has the molecular formula C23H20F3N5O3 and a molecular weight of 471.44 g/mol. Its IUPAC name is 6-(2-cyclopropylethynyl)-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-(2-cyclopropylethynyl)-7-methoxy-2-methyl-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyrimidin-4-amine
• PubChem CID: 163365693
• Molecular Formula: C23H20F3N5O3
• Molecular Weight: 471.44 g/mol
• Exact Mass: 471.15
• IUPAC Name: 6-(2-cyclopropylethynyl)-7-methoxy-2-methyl-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyrimidin-4-amine
• SMILES: COc1nc2nc(C)nc(N[C@H](C)c3cc([N+](=O)[O-])cc(C(F)(F)F)c3)c2cc1C#CC1CC1
• InChI: InChI=1S/C23H20F3N5O3/c1-12(16-8-17(23(24,25)26)11-18(9-16)31(32)33)27-20-19-10-15(7-6-14-4-5-14)22(34-3)30-21(19)29-13(2)28-20/h8-12,14H,4-5H2,1-3H3,(H,27,28,29,30)/t12-/m1/s1
• InChIKey: OFBPRIQRHAXJKA-GFCCVEGCSA-N
• XLogP: 5.20
• TPSA: 103.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.44
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(2-cyclopropylethynyl)-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-(2-cyclopropylethynyl)-7-methoxy-2-methyl-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyrimidin-4-amine (CID 163365693) is 6-(2-cyclopropylethynyl)-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-(2-cyclopropylethynyl)-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-(2-cyclopropylethynyl)-7-methoxy-2-methyl-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyrimidin-4-amine is COc1nc2nc(C)nc(N[C@H](C)c3cc([N+](=O)[O-])cc(C(F)(F)F)c3)c2cc1C#CC1CC1.

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

The InChIKey is OFBPRIQRHAXJKA-GFCCVEGCSA-N. The full InChI is InChI=1S/C23H20F3N5O3/c1-12(16-8-17(23(24,25)26)11-18(9-16)31(32)33)27-20-19-10-15(7-6-14-4-5-14)22(34-3)30-21(19)29-13(2)28-20/h8-12,14H,4-5H2,1-3H3,(H,27,28,29,30)/t12-/m1/s1.

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

6-(2-cyclopropylethynyl)-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 471.44 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-cyclopropylethynyl)-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 163365693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).