4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(2-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl]-3-(trifluoromethyl)benzamide

C32H30F3N7O2 — CID 146555622

About 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(2-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl]-3-(trifluoromethyl)benzamide

4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(2-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 146555622) has the molecular formula C32H30F3N7O2 and a molecular weight of 601.63 g/mol. Its IUPAC name is 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(2-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(2-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 146555622
• Molecular Formula: C32H30F3N7O2
• Molecular Weight: 601.63 g/mol
• Exact Mass: 601.24
• IUPAC Name: 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(2-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl]-3-(trifluoromethyl)benzamide
• SMILES: Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Oc1nc(-c2ccncc2)nc2cc[nH]c12
• InChI: InChI=1S/C32H30F3N7O2/c1-20-3-6-24(18-27(20)44-31-28-26(9-12-37-28)39-29(40-31)21-7-10-36-11-8-21)38-30(43)22-4-5-23(25(17-22)32(33,34)35)19-42-15-13-41(2)14-16-42/h3-12,17-18,37H,13-16,19H2,1-2H3,(H,38,43)
• InChIKey: DTJPKUYTHKABRG-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 99.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.63
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(2-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl]-3-(trifluoromethyl)benzamide (CID 146555622) is 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(2-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl]-3-(trifluoromethyl)benzamide.

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

The canonical SMILES for 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(2-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Oc1nc(-c2ccncc2)nc2cc[nH]c12.

What is the InChIKey of 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(2-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl]-3-(trifluoromethyl)benzamide?

The InChIKey is DTJPKUYTHKABRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F3N7O2/c1-20-3-6-24(18-27(20)44-31-28-26(9-12-37-28)39-29(40-31)21-7-10-36-11-8-21)38-30(43)22-4-5-23(25(17-22)32(33,34)35)19-42-15-13-41(2)14-16-42/h3-12,17-18,37H,13-16,19H2,1-2H3,(H,38,43).

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

4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(2-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 601.63 g/mol, XLogP of 6.14, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(2-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 146555622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).