7-[2-[5-chloro-4-[hydroxy-[(1-methylpiperidin-4-yl)amino]methyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-2,3-dihydroinden-1-one

C28H29ClF3N5O4 — CID 134301362

About 7-[2-[5-chloro-4-[hydroxy-[(1-methylpiperidin-4-yl)amino]methyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-2,3-dihydroinden-1-one

7-[2-[5-chloro-4-[hydroxy-[(1-methylpiperidin-4-yl)amino]methyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-2,3-dihydroinden-1-one (PubChem CID 134301362) has the molecular formula C28H29ClF3N5O4 and a molecular weight of 592.02 g/mol. Its IUPAC name is 7-[2-[5-chloro-4-[hydroxy-[(1-methylpiperidin-4-yl)amino]methyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-2,3-dihydroinden-1-one.

Molecular Properties

• Compound Name: 7-[2-[5-chloro-4-[hydroxy-[(1-methylpiperidin-4-yl)amino]methyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-2,3-dihydroinden-1-one
• PubChem CID: 134301362
• Molecular Formula: C28H29ClF3N5O4
• Molecular Weight: 592.02 g/mol
• Exact Mass: 591.19
• IUPAC Name: 7-[2-[5-chloro-4-[hydroxy-[(1-methylpiperidin-4-yl)amino]methyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-2,3-dihydroinden-1-one
• SMILES: COc1cc(C(O)NC2CCN(C)CC2)c(Cl)cc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)CC3)n1
• InChI: InChI=1S/C28H29ClF3N5O4/c1-37-10-8-16(9-11-37)34-25(39)17-12-23(40-2)20(13-19(17)29)35-27-33-14-18(28(30,31)32)26(36-27)41-22-5-3-4-15-6-7-21(38)24(15)22/h3-5,12-14,16,25,34,39H,6-11H2,1-2H3,(H,33,35,36)
• InChIKey: XRPSXAXFMYTPEE-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 108.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.02
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[2-[5-chloro-4-[hydroxy-[(1-methylpiperidin-4-yl)amino]methyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-2,3-dihydroinden-1-one?

The IUPAC name of 7-[2-[5-chloro-4-[hydroxy-[(1-methylpiperidin-4-yl)amino]methyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-2,3-dihydroinden-1-one (CID 134301362) is 7-[2-[5-chloro-4-[hydroxy-[(1-methylpiperidin-4-yl)amino]methyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-2,3-dihydroinden-1-one.

What is the SMILES notation for 7-[2-[5-chloro-4-[hydroxy-[(1-methylpiperidin-4-yl)amino]methyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-2,3-dihydroinden-1-one?

The canonical SMILES for 7-[2-[5-chloro-4-[hydroxy-[(1-methylpiperidin-4-yl)amino]methyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-2,3-dihydroinden-1-one is COc1cc(C(O)NC2CCN(C)CC2)c(Cl)cc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)CC3)n1.

What is the InChIKey of 7-[2-[5-chloro-4-[hydroxy-[(1-methylpiperidin-4-yl)amino]methyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-2,3-dihydroinden-1-one?

The InChIKey is XRPSXAXFMYTPEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClF3N5O4/c1-37-10-8-16(9-11-37)34-25(39)17-12-23(40-2)20(13-19(17)29)35-27-33-14-18(28(30,31)32)26(36-27)41-22-5-3-4-15-6-7-21(38)24(15)22/h3-5,12-14,16,25,34,39H,6-11H2,1-2H3,(H,33,35,36).

What are the key properties of 7-[2-[5-chloro-4-[hydroxy-[(1-methylpiperidin-4-yl)amino]methyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-2,3-dihydroinden-1-one?

7-[2-[5-chloro-4-[hydroxy-[(1-methylpiperidin-4-yl)amino]methyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-2,3-dihydroinden-1-one has a molecular weight of 592.02 g/mol, XLogP of 5.50, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-[5-chloro-4-[hydroxy-[(1-methylpiperidin-4-yl)amino]methyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-2,3-dihydroinden-1-one is sourced from PubChem (CID 134301362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).