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

C30H27ClF3N7O3 — CID 146555656

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

2-chloro-5-[6-(furan-3-yl)-2-methylpyrazolo[3,4-d]pyrimidin-4-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 146555656) has the molecular formula C30H27ClF3N7O3 and a molecular weight of 626.04 g/mol. Its IUPAC name is 2-chloro-5-[6-(furan-3-yl)-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-(furan-3-yl)-2-methylpyrazolo[3,4-d]pyrimidin-4-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 146555656
• Molecular Formula: C30H27ClF3N7O3
• Molecular Weight: 626.04 g/mol
• Exact Mass: 625.18
• IUPAC Name: 2-chloro-5-[6-(furan-3-yl)-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(-c5ccoc5)nc5nn(C)cc45)ccc3Cl)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C30H27ClF3N7O3/c1-39-8-10-41(11-9-39)15-18-3-4-20(13-24(18)30(32,33)34)35-28(42)22-14-21(5-6-25(22)31)44-29-23-16-40(2)38-27(23)36-26(37-29)19-7-12-43-17-19/h3-7,12-14,16-17H,8-11,15H2,1-2H3,(H,35,42)
• InChIKey: HJHAHDANKIPYME-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 101.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.04
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[6-(furan-3-yl)-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-(furan-3-yl)-2-methylpyrazolo[3,4-d]pyrimidin-4-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (CID 146555656) is 2-chloro-5-[6-(furan-3-yl)-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-(furan-3-yl)-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-(furan-3-yl)-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(-c5ccoc5)nc5nn(C)cc45)ccc3Cl)cc2C(F)(F)F)CC1.

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

The InChIKey is HJHAHDANKIPYME-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClF3N7O3/c1-39-8-10-41(11-9-39)15-18-3-4-20(13-24(18)30(32,33)34)35-28(42)22-14-21(5-6-25(22)31)44-29-23-16-40(2)38-27(23)36-26(37-29)19-7-12-43-17-19/h3-7,12-14,16-17H,8-11,15H2,1-2H3,(H,35,42).

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

2-chloro-5-[6-(furan-3-yl)-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 626.04 g/mol, XLogP of 6.09, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-[6-(furan-3-yl)-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 146555656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).