N-[3-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoethyl]anilino]pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenyl]prop-2-enamide

C24H22ClF3N6O2 — CID 151677735

About N-[3-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoethyl]anilino]pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenyl]prop-2-enamide

N-[3-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoethyl]anilino]pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 151677735) has the molecular formula C24H22ClF3N6O2 and a molecular weight of 518.93 g/mol. Its IUPAC name is N-[3-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoethyl]anilino]pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoethyl]anilino]pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenyl]prop-2-enamide
• PubChem CID: 151677735
• Molecular Formula: C24H22ClF3N6O2
• Molecular Weight: 518.93 g/mol
• Exact Mass: 518.14
• IUPAC Name: N-[3-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoethyl]anilino]pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccccc3CC(=O)N(C)C)n2)cc(C(F)(F)F)c1
• InChI: InChI=1S/C24H22ClF3N6O2/c1-4-20(35)30-16-10-15(24(26,27)28)11-17(12-16)31-23-29-13-18(25)22(33-23)32-19-8-6-5-7-14(19)9-21(36)34(2)3/h4-8,10-13H,1,9H2,2-3H3,(H,30,35)(H2,29,31,32,33)
• InChIKey: QZWNKYZRRGXFGL-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 99.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.93
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoethyl]anilino]pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenyl]prop-2-enamide?

The IUPAC name of N-[3-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoethyl]anilino]pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenyl]prop-2-enamide (CID 151677735) is N-[3-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoethyl]anilino]pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenyl]prop-2-enamide.

What is the SMILES notation for N-[3-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoethyl]anilino]pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenyl]prop-2-enamide?

The canonical SMILES for N-[3-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoethyl]anilino]pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccccc3CC(=O)N(C)C)n2)cc(C(F)(F)F)c1.

What is the InChIKey of N-[3-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoethyl]anilino]pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenyl]prop-2-enamide?

The InChIKey is QZWNKYZRRGXFGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClF3N6O2/c1-4-20(35)30-16-10-15(24(26,27)28)11-17(12-16)31-23-29-13-18(25)22(33-23)32-19-8-6-5-7-14(19)9-21(36)34(2)3/h4-8,10-13H,1,9H2,2-3H3,(H,30,35)(H2,29,31,32,33).

What are the key properties of N-[3-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoethyl]anilino]pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenyl]prop-2-enamide?

N-[3-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoethyl]anilino]pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 518.93 g/mol, XLogP of 5.39, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoethyl]anilino]pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 151677735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).