4-[2-[2-[2-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-3,3-dimethyl-1H-inden-2-one

C35H43F3N6O2 — CID 157125703

About 4-[2-[2-[2-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-3,3-dimethyl-1H-inden-2-one

4-[2-[2-[2-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-3,3-dimethyl-1H-inden-2-one (PubChem CID 157125703) has the molecular formula C35H43F3N6O2 and a molecular weight of 636.76 g/mol. Its IUPAC name is 4-[2-[2-[2-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-3,3-dimethyl-1H-inden-2-one.

Molecular Properties

• Compound Name: 4-[2-[2-[2-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-3,3-dimethyl-1H-inden-2-one
• PubChem CID: 157125703
• Molecular Formula: C35H43F3N6O2
• Molecular Weight: 636.76 g/mol
• Exact Mass: 636.34
• IUPAC Name: 4-[2-[2-[2-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-3,3-dimethyl-1H-inden-2-one
• SMILES: COc1cc(N2CCN(C3CCN(C)CC3)CC2)ccc1Nc1ncc(C(F)(F)F)c(CCc2cccc3c2C(C)(C)C(=O)C3)n1
• InChI: InChI=1S/C35H43F3N6O2/c1-34(2)31(45)20-24-7-5-6-23(32(24)34)8-10-28-27(35(36,37)38)22-39-33(40-28)41-29-11-9-26(21-30(29)46-4)44-18-16-43(17-19-44)25-12-14-42(3)15-13-25/h5-7,9,11,21-22,25H,8,10,12-20H2,1-4H3,(H,39,40,41)
• InChIKey: XRVUNRBDKXIAEP-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 73.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.76
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[2-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-3,3-dimethyl-1H-inden-2-one?

The IUPAC name of 4-[2-[2-[2-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-3,3-dimethyl-1H-inden-2-one (CID 157125703) is 4-[2-[2-[2-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-3,3-dimethyl-1H-inden-2-one.

What is the SMILES notation for 4-[2-[2-[2-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-3,3-dimethyl-1H-inden-2-one?

The canonical SMILES for 4-[2-[2-[2-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-3,3-dimethyl-1H-inden-2-one is COc1cc(N2CCN(C3CCN(C)CC3)CC2)ccc1Nc1ncc(C(F)(F)F)c(CCc2cccc3c2C(C)(C)C(=O)C3)n1.

What is the InChIKey of 4-[2-[2-[2-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-3,3-dimethyl-1H-inden-2-one?

The InChIKey is XRVUNRBDKXIAEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43F3N6O2/c1-34(2)31(45)20-24-7-5-6-23(32(24)34)8-10-28-27(35(36,37)38)22-39-33(40-28)41-29-11-9-26(21-30(29)46-4)44-18-16-43(17-19-44)25-12-14-42(3)15-13-25/h5-7,9,11,21-22,25H,8,10,12-20H2,1-4H3,(H,39,40,41).

What are the key properties of 4-[2-[2-[2-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-3,3-dimethyl-1H-inden-2-one?

4-[2-[2-[2-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-3,3-dimethyl-1H-inden-2-one has a molecular weight of 636.76 g/mol, XLogP of 5.65, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-[2-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-3,3-dimethyl-1H-inden-2-one is sourced from PubChem (CID 157125703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).