4-(3-bicyclo[3.2.1]oct-2-enyl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;bis(4,4,4-trifluoro-1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one);3,3,3-trifluoropropyl formate

C58H66F9N17O4 — CID 167549673

About 4-(3-bicyclo[3.2.1]oct-2-enyl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;bis(4,4,4-trifluoro-1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one);3,3,3-trifluoropropyl formate

4-(3-bicyclo[3.2.1]oct-2-enyl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;bis(4,4,4-trifluoro-1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one);3,3,3-trifluoropropyl formate (PubChem CID 167549673) has the molecular formula C58H66F9N17O4 and a molecular weight of 1236.26 g/mol. Its IUPAC name is 4-(3-bicyclo[3.2.1]oct-2-enyl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;bis(4,4,4-trifluoro-1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one);3,3,3-trifluoropropyl formate.

Molecular Properties

• Compound Name: 4-(3-bicyclo[3.2.1]oct-2-enyl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;bis(4,4,4-trifluoro-1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one);3,3,3-trifluoropropyl formate
• PubChem CID: 167549673
• Molecular Formula: C58H66F9N17O4
• Molecular Weight: 1236.26 g/mol
• Exact Mass: 1235.53
• IUPAC Name: 4-(3-bicyclo[3.2.1]oct-2-enyl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;bis(4,4,4-trifluoro-1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one);3,3,3-trifluoropropyl formate
• SMILES: Cn1cc(Nc2nccc(C3=CC4CCC(C3)C4)n2)cn1.Cn1cc(Nc2nccc(C3=CC4CCC(C3)N4C(=O)CCC(F)(F)F)n2)cn1.Cn1cc(Nc2nccc(C3=CC4CCC(C3)N4C(=O)CCC(F)(F)F)n2)cn1.O=COCCC(F)(F)F
• InChI: InChI=1S/2C19H21F3N6O.C16H19N5.C4H5F3O2/c2*1-27-11-13(10-24-27)25-18-23-7-5-16(26-18)12-8-14-2-3-15(9-12)28(14)17(29)4-6-19(20,21)22;1-21-10-14(9-18-21)19-16-17-5-4-15(20-16)13-7-11-2-3-12(6-11)8-13;5-4(6,7)1-2-9-3-8/h2*5,7-8,10-11,14-15H,2-4,6,9H2,1H3,(H,23,25,26);4-5,7,9-12H,2-3,6,8H2,1H3,(H,17,19,20);3H,1-2H2
• InChIKey: CFYJYVFJUWSBJM-UHFFFAOYSA-N
• XLogP: 11.15
• TPSA: 233.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 16
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1236.26
LogP ≤ 5	11.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(3-bicyclo[3.2.1]oct-2-enyl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;bis(4,4,4-trifluoro-1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one);3,3,3-trifluoropropyl formate?

The IUPAC name of 4-(3-bicyclo[3.2.1]oct-2-enyl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;bis(4,4,4-trifluoro-1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one);3,3,3-trifluoropropyl formate (CID 167549673) is 4-(3-bicyclo[3.2.1]oct-2-enyl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;bis(4,4,4-trifluoro-1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one);3,3,3-trifluoropropyl formate.

What is the SMILES notation for 4-(3-bicyclo[3.2.1]oct-2-enyl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;bis(4,4,4-trifluoro-1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one);3,3,3-trifluoropropyl formate?

The canonical SMILES for 4-(3-bicyclo[3.2.1]oct-2-enyl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;bis(4,4,4-trifluoro-1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one);3,3,3-trifluoropropyl formate is Cn1cc(Nc2nccc(C3=CC4CCC(C3)C4)n2)cn1.Cn1cc(Nc2nccc(C3=CC4CCC(C3)N4C(=O)CCC(F)(F)F)n2)cn1.Cn1cc(Nc2nccc(C3=CC4CCC(C3)N4C(=O)CCC(F)(F)F)n2)cn1.O=COCCC(F)(F)F.

What is the InChIKey of 4-(3-bicyclo[3.2.1]oct-2-enyl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;bis(4,4,4-trifluoro-1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one);3,3,3-trifluoropropyl formate?

The InChIKey is CFYJYVFJUWSBJM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H21F3N6O.C16H19N5.C4H5F3O2/c2*1-27-11-13(10-24-27)25-18-23-7-5-16(26-18)12-8-14-2-3-15(9-12)28(14)17(29)4-6-19(20,21)22;1-21-10-14(9-18-21)19-16-17-5-4-15(20-16)13-7-11-2-3-12(6-11)8-13;5-4(6,7)1-2-9-3-8/h2*5,7-8,10-11,14-15H,2-4,6,9H2,1H3,(H,23,25,26);4-5,7,9-12H,2-3,6,8H2,1H3,(H,17,19,20);3H,1-2H2.

What are the key properties of 4-(3-bicyclo[3.2.1]oct-2-enyl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;bis(4,4,4-trifluoro-1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one);3,3,3-trifluoropropyl formate?

4-(3-bicyclo[3.2.1]oct-2-enyl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;bis(4,4,4-trifluoro-1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one);3,3,3-trifluoropropyl formate has a molecular weight of 1236.26 g/mol, XLogP of 11.15, 16 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-bicyclo[3.2.1]oct-2-enyl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;bis(4,4,4-trifluoro-1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one);3,3,3-trifluoropropyl formate is sourced from PubChem (CID 167549673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).