6-(2-cyclopropylethynyl)-8-[[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine

C22H18F3N9 — CID 67161924

About 6-(2-cyclopropylethynyl)-8-[[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine

6-(2-cyclopropylethynyl)-8-[[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine (PubChem CID 67161924) has the molecular formula C22H18F3N9 and a molecular weight of 465.44 g/mol. Its IUPAC name is 6-(2-cyclopropylethynyl)-8-[[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 6-(2-cyclopropylethynyl)-8-[[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine
• PubChem CID: 67161924
• Molecular Formula: C22H18F3N9
• Molecular Weight: 465.44 g/mol
• Exact Mass: 465.16
• IUPAC Name: 6-(2-cyclopropylethynyl)-8-[[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine
• SMILES: Nc1nc(NCC(F)(F)F)c2nc(C#CC3CC3)cc(Cc3ccc(-n4cncn4)nc3)c2n1
• InChI: InChI=1S/C22H18F3N9/c23-22(24,25)10-29-20-19-18(32-21(26)33-20)15(8-16(31-19)5-3-13-1-2-13)7-14-4-6-17(28-9-14)34-12-27-11-30-34/h4,6,8-9,11-13H,1-2,7,10H2,(H3,26,29,32,33)
• InChIKey: ULOVKSWTSNGCHC-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 120.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.44
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(2-cyclopropylethynyl)-8-[[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine?

The IUPAC name of 6-(2-cyclopropylethynyl)-8-[[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine (CID 67161924) is 6-(2-cyclopropylethynyl)-8-[[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine.

What is the SMILES notation for 6-(2-cyclopropylethynyl)-8-[[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine?

The canonical SMILES for 6-(2-cyclopropylethynyl)-8-[[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine is Nc1nc(NCC(F)(F)F)c2nc(C#CC3CC3)cc(Cc3ccc(-n4cncn4)nc3)c2n1.

What is the InChIKey of 6-(2-cyclopropylethynyl)-8-[[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine?

The InChIKey is ULOVKSWTSNGCHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N9/c23-22(24,25)10-29-20-19-18(32-21(26)33-20)15(8-16(31-19)5-3-13-1-2-13)7-14-4-6-17(28-9-14)34-12-27-11-30-34/h4,6,8-9,11-13H,1-2,7,10H2,(H3,26,29,32,33).

What are the key properties of 6-(2-cyclopropylethynyl)-8-[[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine?

6-(2-cyclopropylethynyl)-8-[[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 465.44 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-cyclopropylethynyl)-8-[[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 67161924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).