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

C31H27ClF3N7O2 — CID 146555642

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

2-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[(2-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]benzamide (PubChem CID 146555642) has the molecular formula C31H27ClF3N7O2 and a molecular weight of 622.05 g/mol. Its IUPAC name is 2-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[(2-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[(2-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]benzamide
• PubChem CID: 146555642
• Molecular Formula: C31H27ClF3N7O2
• Molecular Weight: 622.05 g/mol
• Exact Mass: 621.19
• IUPAC Name: 2-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[(2-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]benzamide
• SMILES: CN1CCN(Cc2ccc(NC(=O)c3cc(Oc4nc(-c5ccncc5)nc5cc[nH]c45)ccc3Cl)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C31H27ClF3N7O2/c1-41-12-14-42(15-13-41)18-20-2-3-21(16-24(20)31(33,34)35)38-29(43)23-17-22(4-5-25(23)32)44-30-27-26(8-11-37-27)39-28(40-30)19-6-9-36-10-7-19/h2-11,16-17,37H,12-15,18H2,1H3,(H,38,43)
• InChIKey: UTMOJRMHQOHXPE-UHFFFAOYSA-N
• XLogP: 6.48
• 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	622.05
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[(2-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]benzamide (CID 146555642) is 2-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[(2-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]benzamide.

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

The canonical SMILES for 2-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[(2-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]benzamide is CN1CCN(Cc2ccc(NC(=O)c3cc(Oc4nc(-c5ccncc5)nc5cc[nH]c45)ccc3Cl)cc2C(F)(F)F)CC1.

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

The InChIKey is UTMOJRMHQOHXPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27ClF3N7O2/c1-41-12-14-42(15-13-41)18-20-2-3-21(16-24(20)31(33,34)35)38-29(43)23-17-22(4-5-25(23)32)44-30-27-26(8-11-37-27)39-28(40-30)19-6-9-36-10-7-19/h2-11,16-17,37H,12-15,18H2,1H3,(H,38,43).

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

2-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[(2-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]benzamide has a molecular weight of 622.05 g/mol, XLogP of 6.48, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[(2-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]benzamide is sourced from PubChem (CID 146555642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).