[4-[6-(2-methylpropyl)-3-naphthalen-2-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone

C32H30F3N5O2 — CID 42874997

About [4-[6-(2-methylpropyl)-3-naphthalen-2-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone

[4-[6-(2-methylpropyl)-3-naphthalen-2-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 42874997) has the molecular formula C32H30F3N5O2 and a molecular weight of 573.62 g/mol. Its IUPAC name is [4-[6-(2-methylpropyl)-3-naphthalen-2-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

• Compound Name: [4-[6-(2-methylpropyl)-3-naphthalen-2-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone
• PubChem CID: 42874997
• Molecular Formula: C32H30F3N5O2
• Molecular Weight: 573.62 g/mol
• Exact Mass: 573.24
• IUPAC Name: [4-[6-(2-methylpropyl)-3-naphthalen-2-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone
• SMILES: CC(C)Cc1nc(N2CCCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)c2c(-c3ccc4ccccc4c3)noc2n1
• InChI: InChI=1S/C32H30F3N5O2/c1-20(2)18-26-36-29(27-28(38-42-30(27)37-26)24-9-8-21-6-3-4-7-23(21)19-24)39-14-5-15-40(17-16-39)31(41)22-10-12-25(13-11-22)32(33,34)35/h3-4,6-13,19-20H,5,14-18H2,1-2H3
• InChIKey: YLFULYLJQLTLGX-UHFFFAOYSA-N
• XLogP: 7.01
• TPSA: 75.36 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.62
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [4-[6-(2-methylpropyl)-3-naphthalen-2-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone?

The IUPAC name of [4-[6-(2-methylpropyl)-3-naphthalen-2-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone (CID 42874997) is [4-[6-(2-methylpropyl)-3-naphthalen-2-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone.

What is the SMILES notation for [4-[6-(2-methylpropyl)-3-naphthalen-2-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone?

The canonical SMILES for [4-[6-(2-methylpropyl)-3-naphthalen-2-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone is CC(C)Cc1nc(N2CCCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)c2c(-c3ccc4ccccc4c3)noc2n1.

What is the InChIKey of [4-[6-(2-methylpropyl)-3-naphthalen-2-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone?

The InChIKey is YLFULYLJQLTLGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F3N5O2/c1-20(2)18-26-36-29(27-28(38-42-30(27)37-26)24-9-8-21-6-3-4-7-23(21)19-24)39-14-5-15-40(17-16-39)31(41)22-10-12-25(13-11-22)32(33,34)35/h3-4,6-13,19-20H,5,14-18H2,1-2H3.

What are the key properties of [4-[6-(2-methylpropyl)-3-naphthalen-2-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone?

[4-[6-(2-methylpropyl)-3-naphthalen-2-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 573.62 g/mol, XLogP of 7.01, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[6-(2-methylpropyl)-3-naphthalen-2-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 42874997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).