N-[3-[[2-[[1-[3-(dimethylamino)propyl]pyrazol-4-yl]amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide

C28H28F4N8O — CID 163280704

About N-[3-[[2-[[1-[3-(dimethylamino)propyl]pyrazol-4-yl]amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide

N-[3-[[2-[[1-[3-(dimethylamino)propyl]pyrazol-4-yl]amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide (PubChem CID 163280704) has the molecular formula C28H28F4N8O and a molecular weight of 568.58 g/mol. Its IUPAC name is N-[3-[[2-[[1-[3-(dimethylamino)propyl]pyrazol-4-yl]amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[[2-[[1-[3-(dimethylamino)propyl]pyrazol-4-yl]amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide
• PubChem CID: 163280704
• Molecular Formula: C28H28F4N8O
• Molecular Weight: 568.58 g/mol
• Exact Mass: 568.23
• IUPAC Name: N-[3-[[2-[[1-[3-(dimethylamino)propyl]pyrazol-4-yl]amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1ccc(F)c(Nc2nc(Nc3cnn(CCCN(C)C)c3)ncc2-c2ccc(C(F)(F)F)cc2)c1
• InChI: InChI=1S/C28H28F4N8O/c1-4-25(41)35-20-10-11-23(29)24(14-20)37-26-22(18-6-8-19(9-7-18)28(30,31)32)16-33-27(38-26)36-21-15-34-40(17-21)13-5-12-39(2)3/h4,6-11,14-17H,1,5,12-13H2,2-3H3,(H,35,41)(H2,33,36,37,38)
• InChIKey: TWPOPJQGOVKGPK-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 100.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.58
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[[1-[3-(dimethylamino)propyl]pyrazol-4-yl]amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide?

The IUPAC name of N-[3-[[2-[[1-[3-(dimethylamino)propyl]pyrazol-4-yl]amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide (CID 163280704) is N-[3-[[2-[[1-[3-(dimethylamino)propyl]pyrazol-4-yl]amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide.

What is the SMILES notation for N-[3-[[2-[[1-[3-(dimethylamino)propyl]pyrazol-4-yl]amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide?

The canonical SMILES for N-[3-[[2-[[1-[3-(dimethylamino)propyl]pyrazol-4-yl]amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide is C=CC(=O)Nc1ccc(F)c(Nc2nc(Nc3cnn(CCCN(C)C)c3)ncc2-c2ccc(C(F)(F)F)cc2)c1.

What is the InChIKey of N-[3-[[2-[[1-[3-(dimethylamino)propyl]pyrazol-4-yl]amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide?

The InChIKey is TWPOPJQGOVKGPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F4N8O/c1-4-25(41)35-20-10-11-23(29)24(14-20)37-26-22(18-6-8-19(9-7-18)28(30,31)32)16-33-27(38-26)36-21-15-34-40(17-21)13-5-12-39(2)3/h4,6-11,14-17H,1,5,12-13H2,2-3H3,(H,35,41)(H2,33,36,37,38).

What are the key properties of N-[3-[[2-[[1-[3-(dimethylamino)propyl]pyrazol-4-yl]amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide?

N-[3-[[2-[[1-[3-(dimethylamino)propyl]pyrazol-4-yl]amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide has a molecular weight of 568.58 g/mol, XLogP of 6.06, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[2-[[1-[3-(dimethylamino)propyl]pyrazol-4-yl]amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide is sourced from PubChem (CID 163280704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).