3-amino-5-[2-[[1-(2-methylpropyl)piperidin-2-yl]methylamino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one

C29H32F3N7O2 — CID 58612037

About 3-amino-5-[2-[[1-(2-methylpropyl)piperidin-2-yl]methylamino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one

3-amino-5-[2-[[1-(2-methylpropyl)piperidin-2-yl]methylamino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one (PubChem CID 58612037) has the molecular formula C29H32F3N7O2 and a molecular weight of 567.62 g/mol. Its IUPAC name is 3-amino-5-[2-[[1-(2-methylpropyl)piperidin-2-yl]methylamino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one.

Molecular Properties

• Compound Name: 3-amino-5-[2-[[1-(2-methylpropyl)piperidin-2-yl]methylamino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one
• PubChem CID: 58612037
• Molecular Formula: C29H32F3N7O2
• Molecular Weight: 567.62 g/mol
• Exact Mass: 567.26
• IUPAC Name: 3-amino-5-[2-[[1-(2-methylpropyl)piperidin-2-yl]methylamino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one
• SMILES: CC(C)CN1CCCCC1CNc1nc(Oc2cccc3[nH]c(=O)c(N)nc23)cc(-c2ccc(C(F)(F)F)cc2)n1
• InChI: InChI=1S/C29H32F3N7O2/c1-17(2)16-39-13-4-3-6-20(39)15-34-28-36-22(18-9-11-19(12-10-18)29(30,31)32)14-24(37-28)41-23-8-5-7-21-25(23)38-26(33)27(40)35-21/h5,7-12,14,17,20H,3-4,6,13,15-16H2,1-2H3,(H2,33,38)(H,35,40)(H,34,36,37)
• InChIKey: CWCGQJYDJQNKKO-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 122.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.62
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[2-[[1-(2-methylpropyl)piperidin-2-yl]methylamino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one?

The IUPAC name of 3-amino-5-[2-[[1-(2-methylpropyl)piperidin-2-yl]methylamino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one (CID 58612037) is 3-amino-5-[2-[[1-(2-methylpropyl)piperidin-2-yl]methylamino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one.

What is the SMILES notation for 3-amino-5-[2-[[1-(2-methylpropyl)piperidin-2-yl]methylamino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one?

The canonical SMILES for 3-amino-5-[2-[[1-(2-methylpropyl)piperidin-2-yl]methylamino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one is CC(C)CN1CCCCC1CNc1nc(Oc2cccc3[nH]c(=O)c(N)nc23)cc(-c2ccc(C(F)(F)F)cc2)n1.

What is the InChIKey of 3-amino-5-[2-[[1-(2-methylpropyl)piperidin-2-yl]methylamino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one?

The InChIKey is CWCGQJYDJQNKKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N7O2/c1-17(2)16-39-13-4-3-6-20(39)15-34-28-36-22(18-9-11-19(12-10-18)29(30,31)32)14-24(37-28)41-23-8-5-7-21-25(23)38-26(33)27(40)35-21/h5,7-12,14,17,20H,3-4,6,13,15-16H2,1-2H3,(H2,33,38)(H,35,40)(H,34,36,37).

What are the key properties of 3-amino-5-[2-[[1-(2-methylpropyl)piperidin-2-yl]methylamino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one?

3-amino-5-[2-[[1-(2-methylpropyl)piperidin-2-yl]methylamino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one has a molecular weight of 567.62 g/mol, XLogP of 5.70, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-5-[2-[[1-(2-methylpropyl)piperidin-2-yl]methylamino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one is sourced from PubChem (CID 58612037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).