2-chloro-4-[[4-[(1,2-dimethyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide

C29H30ClF3N6O4 — CID 58522648

About 2-chloro-4-[[4-[(1,2-dimethyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide

2-chloro-4-[[4-[(1,2-dimethyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 58522648) has the molecular formula C29H30ClF3N6O4 and a molecular weight of 619.04 g/mol. Its IUPAC name is 2-chloro-4-[[4-[(1,2-dimethyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

• Compound Name: 2-chloro-4-[[4-[(1,2-dimethyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide
• PubChem CID: 58522648
• Molecular Formula: C29H30ClF3N6O4
• Molecular Weight: 619.04 g/mol
• Exact Mass: 618.20
• IUPAC Name: 2-chloro-4-[[4-[(1,2-dimethyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide
• SMILES: COc1cc(C(=O)NC2CCN(C)CC2)c(Cl)cc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C3C)n1
• InChI: InChI=1S/C29H30ClF3N6O4/c1-15-17-6-5-7-22(24(17)27(41)39(15)3)43-26-19(29(31,32)33)14-34-28(37-26)36-21-13-20(30)18(12-23(21)42-4)25(40)35-16-8-10-38(2)11-9-16/h5-7,12-16H,8-11H2,1-4H3,(H,35,40)(H,34,36,37)
• InChIKey: OSBSLPQRYDHUTC-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 108.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.04
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[4-[(1,2-dimethyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide?

The IUPAC name of 2-chloro-4-[[4-[(1,2-dimethyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide (CID 58522648) is 2-chloro-4-[[4-[(1,2-dimethyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide.

What is the SMILES notation for 2-chloro-4-[[4-[(1,2-dimethyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide?

The canonical SMILES for 2-chloro-4-[[4-[(1,2-dimethyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide is COc1cc(C(=O)NC2CCN(C)CC2)c(Cl)cc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C3C)n1.

What is the InChIKey of 2-chloro-4-[[4-[(1,2-dimethyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide?

The InChIKey is OSBSLPQRYDHUTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClF3N6O4/c1-15-17-6-5-7-22(24(17)27(41)39(15)3)43-26-19(29(31,32)33)14-34-28(37-26)36-21-13-20(30)18(12-23(21)42-4)25(40)35-16-8-10-38(2)11-9-16/h5-7,12-16H,8-11H2,1-4H3,(H,35,40)(H,34,36,37).

What are the key properties of 2-chloro-4-[[4-[(1,2-dimethyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide?

2-chloro-4-[[4-[(1,2-dimethyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 619.04 g/mol, XLogP of 5.66, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[[4-[(1,2-dimethyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 58522648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).