5-[1-propan-2-yl-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrazolo[5,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine

C25H24F3N9O — CID 90467429

About 5-[1-propan-2-yl-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrazolo[5,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine

5-[1-propan-2-yl-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrazolo[5,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine (PubChem CID 90467429) has the molecular formula C25H24F3N9O and a molecular weight of 523.52 g/mol. Its IUPAC name is 5-[1-propan-2-yl-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrazolo[5,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine.

Molecular Properties

• Compound Name: 5-[1-propan-2-yl-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrazolo[5,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine
• PubChem CID: 90467429
• Molecular Formula: C25H24F3N9O
• Molecular Weight: 523.52 g/mol
• Exact Mass: 523.21
• IUPAC Name: 5-[1-propan-2-yl-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrazolo[5,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine
• SMILES: CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c(N3CCN(c4ccc(C(F)(F)F)cn4)CC3)ncnc21
• InChI: InChI=1S/C25H24F3N9O/c1-14(2)37-23-20(21(34-37)15-3-5-18-17(11-15)33-24(29)38-18)22(31-13-32-23)36-9-7-35(8-10-36)19-6-4-16(12-30-19)25(26,27)28/h3-6,11-14H,7-10H2,1-2H3,(H2,29,33)
• InChIKey: FBTXIEGSLNFNSN-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 115.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.52
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-[1-propan-2-yl-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrazolo[5,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine?

The IUPAC name of 5-[1-propan-2-yl-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrazolo[5,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine (CID 90467429) is 5-[1-propan-2-yl-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrazolo[5,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine.

What is the SMILES notation for 5-[1-propan-2-yl-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrazolo[5,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine?

The canonical SMILES for 5-[1-propan-2-yl-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrazolo[5,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine is CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c(N3CCN(c4ccc(C(F)(F)F)cn4)CC3)ncnc21.

What is the InChIKey of 5-[1-propan-2-yl-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrazolo[5,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine?

The InChIKey is FBTXIEGSLNFNSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N9O/c1-14(2)37-23-20(21(34-37)15-3-5-18-17(11-15)33-24(29)38-18)22(31-13-32-23)36-9-7-35(8-10-36)19-6-4-16(12-30-19)25(26,27)28/h3-6,11-14H,7-10H2,1-2H3,(H2,29,33).

What are the key properties of 5-[1-propan-2-yl-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrazolo[5,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine?

5-[1-propan-2-yl-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrazolo[5,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine has a molecular weight of 523.52 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-propan-2-yl-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrazolo[5,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine is sourced from PubChem (CID 90467429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).