2-N-[3-[(dimethylamino)methyl]phenyl]-4-N-[2-fluoro-5-(methylamino)phenyl]-5-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;prop-2-enal;3,3,3-trifluoroprop-1-ene

C33H33F7N6O — CID 163280582

About 2-N-[3-[(dimethylamino)methyl]phenyl]-4-N-[2-fluoro-5-(methylamino)phenyl]-5-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;prop-2-enal;3,3,3-trifluoroprop-1-ene

2-N-[3-[(dimethylamino)methyl]phenyl]-4-N-[2-fluoro-5-(methylamino)phenyl]-5-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;prop-2-enal;3,3,3-trifluoroprop-1-ene (PubChem CID 163280582) has the molecular formula C33H33F7N6O and a molecular weight of 662.65 g/mol. Its IUPAC name is 2-N-[3-[(dimethylamino)methyl]phenyl]-4-N-[2-fluoro-5-(methylamino)phenyl]-5-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;prop-2-enal;3,3,3-trifluoroprop-1-ene.

Molecular Properties

• Compound Name: 2-N-[3-[(dimethylamino)methyl]phenyl]-4-N-[2-fluoro-5-(methylamino)phenyl]-5-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;prop-2-enal;3,3,3-trifluoroprop-1-ene
• PubChem CID: 163280582
• Molecular Formula: C33H33F7N6O
• Molecular Weight: 662.65 g/mol
• Exact Mass: 662.26
• IUPAC Name: 2-N-[3-[(dimethylamino)methyl]phenyl]-4-N-[2-fluoro-5-(methylamino)phenyl]-5-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;prop-2-enal;3,3,3-trifluoroprop-1-ene
• SMILES: C=CC(F)(F)F.C=CC=O.CNc1ccc(F)c(Nc2nc(Nc3cccc(CN(C)C)c3)ncc2-c2ccc(C(F)(F)F)cc2)c1
• InChI: InChI=1S/C27H26F4N6.C3H3F3.C3H4O/c1-32-20-11-12-23(28)24(14-20)35-25-22(18-7-9-19(10-8-18)27(29,30)31)15-33-26(36-25)34-21-6-4-5-17(13-21)16-37(2)3;1-2-3(4,5)6;1-2-3-4/h4-15,32H,16H2,1-3H3,(H2,33,34,35,36);2H,1H2;2-3H,1H2
• InChIKey: REZRZSBQBQXTMT-UHFFFAOYSA-N
• XLogP: 9.00
• TPSA: 82.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.65
LogP ≤ 5	9.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-N-[3-[(dimethylamino)methyl]phenyl]-4-N-[2-fluoro-5-(methylamino)phenyl]-5-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;prop-2-enal;3,3,3-trifluoroprop-1-ene?

The IUPAC name of 2-N-[3-[(dimethylamino)methyl]phenyl]-4-N-[2-fluoro-5-(methylamino)phenyl]-5-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;prop-2-enal;3,3,3-trifluoroprop-1-ene (CID 163280582) is 2-N-[3-[(dimethylamino)methyl]phenyl]-4-N-[2-fluoro-5-(methylamino)phenyl]-5-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;prop-2-enal;3,3,3-trifluoroprop-1-ene.

What is the SMILES notation for 2-N-[3-[(dimethylamino)methyl]phenyl]-4-N-[2-fluoro-5-(methylamino)phenyl]-5-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;prop-2-enal;3,3,3-trifluoroprop-1-ene?

The canonical SMILES for 2-N-[3-[(dimethylamino)methyl]phenyl]-4-N-[2-fluoro-5-(methylamino)phenyl]-5-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;prop-2-enal;3,3,3-trifluoroprop-1-ene is C=CC(F)(F)F.C=CC=O.CNc1ccc(F)c(Nc2nc(Nc3cccc(CN(C)C)c3)ncc2-c2ccc(C(F)(F)F)cc2)c1.

What is the InChIKey of 2-N-[3-[(dimethylamino)methyl]phenyl]-4-N-[2-fluoro-5-(methylamino)phenyl]-5-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;prop-2-enal;3,3,3-trifluoroprop-1-ene?

The InChIKey is REZRZSBQBQXTMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F4N6.C3H3F3.C3H4O/c1-32-20-11-12-23(28)24(14-20)35-25-22(18-7-9-19(10-8-18)27(29,30)31)15-33-26(36-25)34-21-6-4-5-17(13-21)16-37(2)3;1-2-3(4,5)6;1-2-3-4/h4-15,32H,16H2,1-3H3,(H2,33,34,35,36);2H,1H2;2-3H,1H2.

What are the key properties of 2-N-[3-[(dimethylamino)methyl]phenyl]-4-N-[2-fluoro-5-(methylamino)phenyl]-5-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;prop-2-enal;3,3,3-trifluoroprop-1-ene?

2-N-[3-[(dimethylamino)methyl]phenyl]-4-N-[2-fluoro-5-(methylamino)phenyl]-5-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;prop-2-enal;3,3,3-trifluoroprop-1-ene has a molecular weight of 662.65 g/mol, XLogP of 9.00, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[3-[(dimethylamino)methyl]phenyl]-4-N-[2-fluoro-5-(methylamino)phenyl]-5-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;prop-2-enal;3,3,3-trifluoroprop-1-ene is sourced from PubChem (CID 163280582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).