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

C32H29ClF3N7O2 — CID 146556142

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

2-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(5-methyl-2-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxybenzamide (PubChem CID 146556142) has the molecular formula C32H29ClF3N7O2 and a molecular weight of 636.08 g/mol. Its IUPAC name is 2-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(5-methyl-2-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxybenzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(5-methyl-2-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxybenzamide
• PubChem CID: 146556142
• Molecular Formula: C32H29ClF3N7O2
• Molecular Weight: 636.08 g/mol
• Exact Mass: 635.20
• IUPAC Name: 2-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(5-methyl-2-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxybenzamide
• SMILES: CN1CCN(Cc2ccc(NC(=O)c3cc(Oc4nc(-c5ccncc5)nc5ccn(C)c45)ccc3Cl)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C32H29ClF3N7O2/c1-41-13-15-43(16-14-41)19-21-3-4-22(17-25(21)32(34,35)36)38-30(44)24-18-23(5-6-26(24)33)45-31-28-27(9-12-42(28)2)39-29(40-31)20-7-10-37-11-8-20/h3-12,17-18H,13-16,19H2,1-2H3,(H,38,44)
• InChIKey: DSQMEVKQFPPVTO-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 88.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.08
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(5-methyl-2-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxybenzamide (CID 146556142) is 2-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(5-methyl-2-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxybenzamide.

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

The canonical SMILES for 2-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(5-methyl-2-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxybenzamide is CN1CCN(Cc2ccc(NC(=O)c3cc(Oc4nc(-c5ccncc5)nc5ccn(C)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-(5-methyl-2-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxybenzamide?

The InChIKey is DSQMEVKQFPPVTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29ClF3N7O2/c1-41-13-15-43(16-14-41)19-21-3-4-22(17-25(21)32(34,35)36)38-30(44)24-18-23(5-6-26(24)33)45-31-28-27(9-12-42(28)2)39-29(40-31)20-7-10-37-11-8-20/h3-12,17-18H,13-16,19H2,1-2H3,(H,38,44).

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

2-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(5-methyl-2-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxybenzamide has a molecular weight of 636.08 g/mol, XLogP of 6.49, 7 rotatable bonds, 1 hydrogen bond donors, and 8 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-(5-methyl-2-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxybenzamide is sourced from PubChem (CID 146556142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).