N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]-4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)

C23H33F6N7O4 — CID 154925180

About N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]-4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)

N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]-4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154925180) has the molecular formula C23H33F6N7O4 and a molecular weight of 585.55 g/mol. Its IUPAC name is N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]-4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]-4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 154925180
• Molecular Formula: C23H33F6N7O4
• Molecular Weight: 585.55 g/mol
• Exact Mass: 585.25
• IUPAC Name: N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]-4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1nn(C)c(C)c1-c1ccnc(NCCN2CCN(C(C)C)CC2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H31N7.2C2HF3O2/c1-14(2)26-12-10-25(11-13-26)9-8-21-19-20-7-6-17(22-19)18-15(3)23-24(5)16(18)4;2*3-2(4,5)1(6)7/h6-7,14H,8-13H2,1-5H3,(H,20,21,22);2*(H,6,7)
• InChIKey: SUQIYKLWLRWTTP-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 136.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.55
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]-4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]-4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) (CID 154925180) is N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]-4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]-4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]-4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) is Cc1nn(C)c(C)c1-c1ccnc(NCCN2CCN(C(C)C)CC2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]-4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is SUQIYKLWLRWTTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N7.2C2HF3O2/c1-14(2)26-12-10-25(11-13-26)9-8-21-19-20-7-6-17(22-19)18-15(3)23-24(5)16(18)4;2*3-2(4,5)1(6)7/h6-7,14H,8-13H2,1-5H3,(H,20,21,22);2*(H,6,7).

What are the key properties of N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]-4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?

N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]-4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 585.55 g/mol, XLogP of 3.20, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]-4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154925180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).