2-chloro-5-[6-(3-hydroxyphenyl)-2-methylpyrazolo[3,4-d]pyrimidin-4-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

C32H29ClF3N7O3 — CID 146555653

About 2-chloro-5-[6-(3-hydroxyphenyl)-2-methylpyrazolo[3,4-d]pyrimidin-4-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

2-chloro-5-[6-(3-hydroxyphenyl)-2-methylpyrazolo[3,4-d]pyrimidin-4-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 146555653) has the molecular formula C32H29ClF3N7O3 and a molecular weight of 652.08 g/mol. Its IUPAC name is 2-chloro-5-[6-(3-hydroxyphenyl)-2-methylpyrazolo[3,4-d]pyrimidin-4-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-5-[6-(3-hydroxyphenyl)-2-methylpyrazolo[3,4-d]pyrimidin-4-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 146555653
• Molecular Formula: C32H29ClF3N7O3
• Molecular Weight: 652.08 g/mol
• Exact Mass: 651.20
• IUPAC Name: 2-chloro-5-[6-(3-hydroxyphenyl)-2-methylpyrazolo[3,4-d]pyrimidin-4-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
• SMILES: CN1CCN(Cc2ccc(NC(=O)c3cc(Oc4nc(-c5cccc(O)c5)nc5nn(C)cc45)ccc3Cl)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C32H29ClF3N7O3/c1-41-10-12-43(13-11-41)17-20-6-7-21(15-26(20)32(34,35)36)37-30(45)24-16-23(8-9-27(24)33)46-31-25-18-42(2)40-29(25)38-28(39-31)19-4-3-5-22(44)14-19/h3-9,14-16,18,44H,10-13,17H2,1-2H3,(H,37,45)
• InChIKey: VMIMOYFHOWPBER-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 108.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.08
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[6-(3-hydroxyphenyl)-2-methylpyrazolo[3,4-d]pyrimidin-4-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of 2-chloro-5-[6-(3-hydroxyphenyl)-2-methylpyrazolo[3,4-d]pyrimidin-4-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (CID 146555653) is 2-chloro-5-[6-(3-hydroxyphenyl)-2-methylpyrazolo[3,4-d]pyrimidin-4-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

What is the SMILES notation for 2-chloro-5-[6-(3-hydroxyphenyl)-2-methylpyrazolo[3,4-d]pyrimidin-4-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

The canonical SMILES for 2-chloro-5-[6-(3-hydroxyphenyl)-2-methylpyrazolo[3,4-d]pyrimidin-4-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is CN1CCN(Cc2ccc(NC(=O)c3cc(Oc4nc(-c5cccc(O)c5)nc5nn(C)cc45)ccc3Cl)cc2C(F)(F)F)CC1.

What is the InChIKey of 2-chloro-5-[6-(3-hydroxyphenyl)-2-methylpyrazolo[3,4-d]pyrimidin-4-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

The InChIKey is VMIMOYFHOWPBER-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29ClF3N7O3/c1-41-10-12-43(13-11-41)17-20-6-7-21(15-26(20)32(34,35)36)37-30(45)24-16-23(8-9-27(24)33)46-31-25-18-42(2)40-29(25)38-28(39-31)19-4-3-5-22(44)14-19/h3-9,14-16,18,44H,10-13,17H2,1-2H3,(H,37,45).

What are the key properties of 2-chloro-5-[6-(3-hydroxyphenyl)-2-methylpyrazolo[3,4-d]pyrimidin-4-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

2-chloro-5-[6-(3-hydroxyphenyl)-2-methylpyrazolo[3,4-d]pyrimidin-4-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 652.08 g/mol, XLogP of 6.20, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-[6-(3-hydroxyphenyl)-2-methylpyrazolo[3,4-d]pyrimidin-4-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 146555653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).