4-(3-bicyclo[3.2.1]oct-2-enyl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;bis(N-(1-methylpyrazol-4-yl)-4-[8-(3,3,3-trifluoropropylsulfonyl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]pyrimidin-2-amine);propane-1-sulfonyl chloride

C55H68ClF6N17O6S3 — CID 167571782

About 4-(3-bicyclo[3.2.1]oct-2-enyl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;bis(N-(1-methylpyrazol-4-yl)-4-[8-(3,3,3-trifluoropropylsulfonyl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]pyrimidin-2-amine);propane-1-sulfonyl chloride

4-(3-bicyclo[3.2.1]oct-2-enyl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;bis(N-(1-methylpyrazol-4-yl)-4-[8-(3,3,3-trifluoropropylsulfonyl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]pyrimidin-2-amine);propane-1-sulfonyl chloride (PubChem CID 167571782) has the molecular formula C55H68ClF6N17O6S3 and a molecular weight of 1308.90 g/mol. Its IUPAC name is 4-(3-bicyclo[3.2.1]oct-2-enyl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;bis(N-(1-methylpyrazol-4-yl)-4-[8-(3,3,3-trifluoropropylsulfonyl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]pyrimidin-2-amine);propane-1-sulfonyl chloride.

Molecular Properties

• Compound Name: 4-(3-bicyclo[3.2.1]oct-2-enyl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;bis(N-(1-methylpyrazol-4-yl)-4-[8-(3,3,3-trifluoropropylsulfonyl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]pyrimidin-2-amine);propane-1-sulfonyl chloride
• PubChem CID: 167571782
• Molecular Formula: C55H68ClF6N17O6S3
• Molecular Weight: 1308.90 g/mol
• Exact Mass: 1307.43
• IUPAC Name: 4-(3-bicyclo[3.2.1]oct-2-enyl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;bis(N-(1-methylpyrazol-4-yl)-4-[8-(3,3,3-trifluoropropylsulfonyl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]pyrimidin-2-amine);propane-1-sulfonyl chloride
• SMILES: CCCS(=O)(=O)Cl.Cn1cc(Nc2nccc(C3=CC4CCC(C3)C4)n2)cn1.Cn1cc(Nc2nccc(C3=CC4CCC(C3)N4S(=O)(=O)CCC(F)(F)F)n2)cn1.Cn1cc(Nc2nccc(C3=CC4CCC(C3)N4S(=O)(=O)CCC(F)(F)F)n2)cn1
• InChI: InChI=1S/2C18H21F3N6O2S.C16H19N5.C3H7ClO2S/c2*1-26-11-13(10-23-26)24-17-22-6-4-16(25-17)12-8-14-2-3-15(9-12)27(14)30(28,29)7-5-18(19,20)21;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;1-2-3-7(4,5)6/h2*4,6,8,10-11,14-15H,2-3,5,7,9H2,1H3,(H,22,24,25);4-5,7,9-12H,2-3,6,8H2,1H3,(H,17,19,20);2-3H2,1H3
• InChIKey: FZSMDFATMRRQAD-UHFFFAOYSA-N
• XLogP: 9.83
• TPSA: 275.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 17
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1308.90
LogP ≤ 5	9.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

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(N-(1-methylpyrazol-4-yl)-4-[8-(3,3,3-trifluoropropylsulfonyl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]pyrimidin-2-amine);propane-1-sulfonyl chloride?

The IUPAC name of 4-(3-bicyclo[3.2.1]oct-2-enyl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;bis(N-(1-methylpyrazol-4-yl)-4-[8-(3,3,3-trifluoropropylsulfonyl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]pyrimidin-2-amine);propane-1-sulfonyl chloride (CID 167571782) is 4-(3-bicyclo[3.2.1]oct-2-enyl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;bis(N-(1-methylpyrazol-4-yl)-4-[8-(3,3,3-trifluoropropylsulfonyl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]pyrimidin-2-amine);propane-1-sulfonyl chloride.

What is the SMILES notation for 4-(3-bicyclo[3.2.1]oct-2-enyl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;bis(N-(1-methylpyrazol-4-yl)-4-[8-(3,3,3-trifluoropropylsulfonyl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]pyrimidin-2-amine);propane-1-sulfonyl chloride?

The canonical SMILES for 4-(3-bicyclo[3.2.1]oct-2-enyl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;bis(N-(1-methylpyrazol-4-yl)-4-[8-(3,3,3-trifluoropropylsulfonyl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]pyrimidin-2-amine);propane-1-sulfonyl chloride is CCCS(=O)(=O)Cl.Cn1cc(Nc2nccc(C3=CC4CCC(C3)C4)n2)cn1.Cn1cc(Nc2nccc(C3=CC4CCC(C3)N4S(=O)(=O)CCC(F)(F)F)n2)cn1.Cn1cc(Nc2nccc(C3=CC4CCC(C3)N4S(=O)(=O)CCC(F)(F)F)n2)cn1.

What is the InChIKey of 4-(3-bicyclo[3.2.1]oct-2-enyl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;bis(N-(1-methylpyrazol-4-yl)-4-[8-(3,3,3-trifluoropropylsulfonyl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]pyrimidin-2-amine);propane-1-sulfonyl chloride?

The InChIKey is FZSMDFATMRRQAD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H21F3N6O2S.C16H19N5.C3H7ClO2S/c2*1-26-11-13(10-23-26)24-17-22-6-4-16(25-17)12-8-14-2-3-15(9-12)27(14)30(28,29)7-5-18(19,20)21;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;1-2-3-7(4,5)6/h2*4,6,8,10-11,14-15H,2-3,5,7,9H2,1H3,(H,22,24,25);4-5,7,9-12H,2-3,6,8H2,1H3,(H,17,19,20);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;bis(N-(1-methylpyrazol-4-yl)-4-[8-(3,3,3-trifluoropropylsulfonyl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]pyrimidin-2-amine);propane-1-sulfonyl chloride?

4-(3-bicyclo[3.2.1]oct-2-enyl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;bis(N-(1-methylpyrazol-4-yl)-4-[8-(3,3,3-trifluoropropylsulfonyl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]pyrimidin-2-amine);propane-1-sulfonyl chloride has a molecular weight of 1308.90 g/mol, XLogP of 9.83, 17 rotatable bonds, 3 hydrogen bond donors, and 21 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(N-(1-methylpyrazol-4-yl)-4-[8-(3,3,3-trifluoropropylsulfonyl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]pyrimidin-2-amine);propane-1-sulfonyl chloride is sourced from PubChem (CID 167571782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).