N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-3,4-dihydronaphthalen-1-yl]methyl]-5-morpholin-4-ylpyrimidin-2-amine

C38H38F6N4O2 — CID 141495692

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-3,4-dihydronaphthalen-1-yl]methyl]-5-morpholin-4-ylpyrimidin-2-amine

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-3,4-dihydronaphthalen-1-yl]methyl]-5-morpholin-4-ylpyrimidin-2-amine (PubChem CID 141495692) has the molecular formula C38H38F6N4O2 and a molecular weight of 696.74 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-3,4-dihydronaphthalen-1-yl]methyl]-5-morpholin-4-ylpyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-3,4-dihydronaphthalen-1-yl]methyl]-5-morpholin-4-ylpyrimidin-2-amine
• PubChem CID: 141495692
• Molecular Formula: C38H38F6N4O2
• Molecular Weight: 696.74 g/mol
• Exact Mass: 696.29
• IUPAC Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-3,4-dihydronaphthalen-1-yl]methyl]-5-morpholin-4-ylpyrimidin-2-amine
• SMILES: COc1ccc(C(C)C)cc1C1=C(CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(N3CCOCC3)cn2)c2ccccc2CC1
• InChI: InChI=1S/C38H38F6N4O2/c1-24(2)27-9-11-35(49-3)33(18-27)32-10-8-26-6-4-5-7-31(26)34(32)23-48(36-45-20-30(21-46-36)47-12-14-50-15-13-47)22-25-16-28(37(39,40)41)19-29(17-25)38(42,43)44/h4-7,9,11,16-21,24H,8,10,12-15,22-23H2,1-3H3
• InChIKey: PPFJRXQHBIMNGN-UHFFFAOYSA-N
• XLogP: 9.05
• TPSA: 50.72 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.74
LogP ≤ 5	9.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-3,4-dihydronaphthalen-1-yl]methyl]-5-morpholin-4-ylpyrimidin-2-amine?

The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-3,4-dihydronaphthalen-1-yl]methyl]-5-morpholin-4-ylpyrimidin-2-amine (CID 141495692) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-3,4-dihydronaphthalen-1-yl]methyl]-5-morpholin-4-ylpyrimidin-2-amine.

What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-3,4-dihydronaphthalen-1-yl]methyl]-5-morpholin-4-ylpyrimidin-2-amine?

The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-3,4-dihydronaphthalen-1-yl]methyl]-5-morpholin-4-ylpyrimidin-2-amine is COc1ccc(C(C)C)cc1C1=C(CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(N3CCOCC3)cn2)c2ccccc2CC1.

What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-3,4-dihydronaphthalen-1-yl]methyl]-5-morpholin-4-ylpyrimidin-2-amine?

The InChIKey is PPFJRXQHBIMNGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38F6N4O2/c1-24(2)27-9-11-35(49-3)33(18-27)32-10-8-26-6-4-5-7-31(26)34(32)23-48(36-45-20-30(21-46-36)47-12-14-50-15-13-47)22-25-16-28(37(39,40)41)19-29(17-25)38(42,43)44/h4-7,9,11,16-21,24H,8,10,12-15,22-23H2,1-3H3.

What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-3,4-dihydronaphthalen-1-yl]methyl]-5-morpholin-4-ylpyrimidin-2-amine?

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-3,4-dihydronaphthalen-1-yl]methyl]-5-morpholin-4-ylpyrimidin-2-amine has a molecular weight of 696.74 g/mol, XLogP of 9.05, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-3,4-dihydronaphthalen-1-yl]methyl]-5-morpholin-4-ylpyrimidin-2-amine is sourced from PubChem (CID 141495692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).