N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(2-fluoroanilino)-5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide

C32H33F4N7O2 — CID 156853929

About N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(2-fluoroanilino)-5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(2-fluoroanilino)-5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 156853929) has the molecular formula C32H33F4N7O2 and a molecular weight of 623.66 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(2-fluoroanilino)-5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(2-fluoroanilino)-5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 156853929
• Molecular Formula: C32H33F4N7O2
• Molecular Weight: 623.66 g/mol
• Exact Mass: 623.26
• IUPAC Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(2-fluoroanilino)-5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2ncc(-c3ccc(C(F)(F)F)cc3)c(Nc3ccccc3F)n2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C32H33F4N7O2/c1-6-29(44)38-25-17-26(28(45-5)18-27(25)43(4)16-15-42(2)3)40-31-37-19-22(20-11-13-21(14-12-20)32(34,35)36)30(41-31)39-24-10-8-7-9-23(24)33/h6-14,17-19H,1,15-16H2,2-5H3,(H,38,44)(H2,37,39,40,41)
• InChIKey: KVFRJXWDRIMZRL-UHFFFAOYSA-N
• XLogP: 6.92
• TPSA: 94.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.66
LogP ≤ 5	6.92
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-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(2-fluoroanilino)-5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(2-fluoroanilino)-5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (CID 156853929) is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(2-fluoroanilino)-5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(2-fluoroanilino)-5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(2-fluoroanilino)-5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc(-c3ccc(C(F)(F)F)cc3)c(Nc3ccccc3F)n2)c(OC)cc1N(C)CCN(C)C.

What is the InChIKey of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(2-fluoroanilino)-5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The InChIKey is KVFRJXWDRIMZRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F4N7O2/c1-6-29(44)38-25-17-26(28(45-5)18-27(25)43(4)16-15-42(2)3)40-31-37-19-22(20-11-13-21(14-12-20)32(34,35)36)30(41-31)39-24-10-8-7-9-23(24)33/h6-14,17-19H,1,15-16H2,2-5H3,(H,38,44)(H2,37,39,40,41).

What are the key properties of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(2-fluoroanilino)-5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(2-fluoroanilino)-5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 623.66 g/mol, XLogP of 6.92, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(2-fluoroanilino)-5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 156853929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).