3-(1-ethyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxy-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

C33H33F3N8O2 — CID 146556123

About 3-(1-ethyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxy-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

3-(1-ethyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxy-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 146556123) has the molecular formula C33H33F3N8O2 and a molecular weight of 630.68 g/mol. Its IUPAC name is 3-(1-ethyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxy-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 3-(1-ethyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxy-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 146556123
• Molecular Formula: C33H33F3N8O2
• Molecular Weight: 630.68 g/mol
• Exact Mass: 630.27
• IUPAC Name: 3-(1-ethyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxy-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
• SMILES: CCn1ncc2c(Oc3cc(C(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)ccc3C)nc(-c3ccncc3)nc21
• InChI: InChI=1S/C33H33F3N8O2/c1-4-44-30-26(19-38-44)32(41-29(40-30)22-9-11-37-12-10-22)46-28-17-23(6-5-21(28)2)31(45)39-25-8-7-24(27(18-25)33(34,35)36)20-43-15-13-42(3)14-16-43/h5-12,17-19H,4,13-16,20H2,1-3H3,(H,39,45)
• InChIKey: DHPDXXGECXZLSF-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 101.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.68
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-(1-ethyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxy-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of 3-(1-ethyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxy-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (CID 146556123) is 3-(1-ethyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxy-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

What is the SMILES notation for 3-(1-ethyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxy-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

The canonical SMILES for 3-(1-ethyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxy-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is CCn1ncc2c(Oc3cc(C(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)ccc3C)nc(-c3ccncc3)nc21.

What is the InChIKey of 3-(1-ethyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxy-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

The InChIKey is DHPDXXGECXZLSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F3N8O2/c1-4-44-30-26(19-38-44)32(41-29(40-30)22-9-11-37-12-10-22)46-28-17-23(6-5-21(28)2)31(45)39-25-8-7-24(27(18-25)33(34,35)36)20-43-15-13-42(3)14-16-43/h5-12,17-19H,4,13-16,20H2,1-3H3,(H,39,45).

What are the key properties of 3-(1-ethyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxy-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

3-(1-ethyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxy-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 630.68 g/mol, XLogP of 6.03, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-ethyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxy-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 146556123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).