4-(3-bicyclo[3.2.1]oct-2-enyl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;ethanamine;oxolane;phenyl carbonochloridate;phenyl N-ethylcarbamate;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)

C76H92ClF6N19O7 — CID 167632112

About 4-(3-bicyclo[3.2.1]oct-2-enyl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;ethanamine;oxolane;phenyl carbonochloridate;phenyl N-ethylcarbamate;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)

4-(3-bicyclo[3.2.1]oct-2-enyl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;ethanamine;oxolane;phenyl carbonochloridate;phenyl N-ethylcarbamate;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) (PubChem CID 167632112) has the molecular formula C76H92ClF6N19O7 and a molecular weight of 1533.14 g/mol. Its IUPAC name is 4-(3-bicyclo[3.2.1]oct-2-enyl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;ethanamine;oxolane;phenyl carbonochloridate;phenyl N-ethylcarbamate;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).

Molecular Properties

• Compound Name: 4-(3-bicyclo[3.2.1]oct-2-enyl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;ethanamine;oxolane;phenyl carbonochloridate;phenyl N-ethylcarbamate;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)
• PubChem CID: 167632112
• Molecular Formula: C76H92ClF6N19O7
• Molecular Weight: 1533.14 g/mol
• Exact Mass: 1531.70
• IUPAC Name: 4-(3-bicyclo[3.2.1]oct-2-enyl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;ethanamine;oxolane;phenyl carbonochloridate;phenyl N-ethylcarbamate;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)
• SMILES: C1CCOC1.CCN.CCNC(=O)Oc1ccccc1.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=C(Cl)Oc1ccccc1
• InChI: InChI=1S/2C19H21F3N6O.C16H19N5.C9H11NO2.C7H5ClO2.C4H8O.C2H7N/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;1-2-10-9(11)12-8-6-4-3-5-7-8;8-7(9)10-6-4-2-1-3-5-6;1-2-4-5-3-1;1-2-3/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);3-7H,2H2,1H3,(H,10,11);1-5H;1-4H2;2-3H2,1H3
• InChIKey: NYNLGWNNQWJFFS-UHFFFAOYSA-N
• XLogP: 15.02
• TPSA: 307.39 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 23
• Rotatable Bonds: 16
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1533.14
LogP ≤ 5	15.02
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', '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;ethanamine;oxolane;phenyl carbonochloridate;phenyl N-ethylcarbamate;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)?

The IUPAC name of 4-(3-bicyclo[3.2.1]oct-2-enyl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;ethanamine;oxolane;phenyl carbonochloridate;phenyl N-ethylcarbamate;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) (CID 167632112) is 4-(3-bicyclo[3.2.1]oct-2-enyl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;ethanamine;oxolane;phenyl carbonochloridate;phenyl N-ethylcarbamate;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).

What is the SMILES notation for 4-(3-bicyclo[3.2.1]oct-2-enyl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;ethanamine;oxolane;phenyl carbonochloridate;phenyl N-ethylcarbamate;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)?

The canonical SMILES for 4-(3-bicyclo[3.2.1]oct-2-enyl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;ethanamine;oxolane;phenyl carbonochloridate;phenyl N-ethylcarbamate;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) is C1CCOC1.CCN.CCNC(=O)Oc1ccccc1.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=C(Cl)Oc1ccccc1.

What is the InChIKey of 4-(3-bicyclo[3.2.1]oct-2-enyl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;ethanamine;oxolane;phenyl carbonochloridate;phenyl N-ethylcarbamate;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)?

The InChIKey is NYNLGWNNQWJFFS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H21F3N6O.C16H19N5.C9H11NO2.C7H5ClO2.C4H8O.C2H7N/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;1-2-10-9(11)12-8-6-4-3-5-7-8;8-7(9)10-6-4-2-1-3-5-6;1-2-4-5-3-1;1-2-3/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);3-7H,2H2,1H3,(H,10,11);1-5H;1-4H2;2-3H2,1H3.

What are the key properties of 4-(3-bicyclo[3.2.1]oct-2-enyl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;ethanamine;oxolane;phenyl carbonochloridate;phenyl N-ethylcarbamate;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)?

4-(3-bicyclo[3.2.1]oct-2-enyl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;ethanamine;oxolane;phenyl carbonochloridate;phenyl N-ethylcarbamate;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) has a molecular weight of 1533.14 g/mol, XLogP of 15.02, 16 rotatable bonds, 5 hydrogen bond donors, and 23 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;ethanamine;oxolane;phenyl carbonochloridate;phenyl N-ethylcarbamate;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) is sourced from PubChem (CID 167632112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).