4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(1-propan-2-yl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide

C34H35F3N8O2 — CID 146555624

About 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(1-propan-2-yl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide

4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(1-propan-2-yl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide (PubChem CID 146555624) has the molecular formula C34H35F3N8O2 and a molecular weight of 644.70 g/mol. Its IUPAC name is 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(1-propan-2-yl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide.

Molecular Properties

• Compound Name: 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(1-propan-2-yl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide
• PubChem CID: 146555624
• Molecular Formula: C34H35F3N8O2
• Molecular Weight: 644.70 g/mol
• Exact Mass: 644.28
• IUPAC Name: 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(1-propan-2-yl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide
• SMILES: Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Oc1nc(-c2ccncc2)nc2c1cnn2C(C)C
• InChI: InChI=1S/C34H35F3N8O2/c1-21(2)45-31-27(19-39-45)33(42-30(41-31)23-9-11-38-12-10-23)47-29-17-24(6-5-22(29)3)32(46)40-26-8-7-25(28(18-26)34(35,36)37)20-44-15-13-43(4)14-16-44/h5-12,17-19,21H,13-16,20H2,1-4H3,(H,40,46)
• InChIKey: ZMQZWUXJRWJJKY-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 101.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.70
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(1-propan-2-yl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide?

The IUPAC name of 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(1-propan-2-yl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide (CID 146555624) is 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(1-propan-2-yl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide.

What is the SMILES notation for 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(1-propan-2-yl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide?

The canonical SMILES for 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(1-propan-2-yl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide is Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Oc1nc(-c2ccncc2)nc2c1cnn2C(C)C.

What is the InChIKey of 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(1-propan-2-yl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide?

The InChIKey is ZMQZWUXJRWJJKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35F3N8O2/c1-21(2)45-31-27(19-39-45)33(42-30(41-31)23-9-11-38-12-10-23)47-29-17-24(6-5-22(29)3)32(46)40-26-8-7-25(28(18-26)34(35,36)37)20-44-15-13-43(4)14-16-44/h5-12,17-19,21H,13-16,20H2,1-4H3,(H,40,46).

What are the key properties of 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(1-propan-2-yl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide?

4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(1-propan-2-yl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide has a molecular weight of 644.70 g/mol, XLogP of 6.59, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(1-propan-2-yl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide is sourced from PubChem (CID 146555624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).