N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[2-[2-methoxy-4-(oxolan-3-ylamino)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

C31H39F3N8O4 — CID 141454069

About N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[2-[2-methoxy-4-(oxolan-3-ylamino)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[2-[2-methoxy-4-(oxolan-3-ylamino)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 141454069) has the molecular formula C31H39F3N8O4 and a molecular weight of 644.70 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[2-[2-methoxy-4-(oxolan-3-ylamino)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[2-[2-methoxy-4-(oxolan-3-ylamino)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 141454069
• Molecular Formula: C31H39F3N8O4
• Molecular Weight: 644.70 g/mol
• Exact Mass: 644.30
• IUPAC Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[2-[2-methoxy-4-(oxolan-3-ylamino)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nc(Nc3ccc(NC4CCOC4)cc3OC)ncc2C(F)(F)F)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C31H39F3N8O4/c1-7-28(43)37-23-15-24(27(45-6)16-25(23)42(4)12-11-41(2)3)38-29-21(31(32,33)34)17-35-30(40-29)39-22-9-8-19(14-26(22)44-5)36-20-10-13-46-18-20/h7-9,14-17,20,36H,1,10-13,18H2,2-6H3,(H,37,43)(H2,35,38,39,40)
• InChIKey: CEXJFVWWTFCQOH-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 125.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	644.70
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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]-4-methoxy-5-[[2-[2-methoxy-4-(oxolan-3-ylamino)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[2-[2-methoxy-4-(oxolan-3-ylamino)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 141454069) is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[2-[2-methoxy-4-(oxolan-3-ylamino)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[2-[2-methoxy-4-(oxolan-3-ylamino)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[2-[2-methoxy-4-(oxolan-3-ylamino)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nc(Nc3ccc(NC4CCOC4)cc3OC)ncc2C(F)(F)F)c(OC)cc1N(C)CCN(C)C.

What is the InChIKey of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[2-[2-methoxy-4-(oxolan-3-ylamino)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The InChIKey is CEXJFVWWTFCQOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39F3N8O4/c1-7-28(43)37-23-15-24(27(45-6)16-25(23)42(4)12-11-41(2)3)38-29-21(31(32,33)34)17-35-30(40-29)39-22-9-8-19(14-26(22)44-5)36-20-10-13-46-18-20/h7-9,14-17,20,36H,1,10-13,18H2,2-6H3,(H,37,43)(H2,35,38,39,40).

What are the key properties of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[2-[2-methoxy-4-(oxolan-3-ylamino)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[2-[2-methoxy-4-(oxolan-3-ylamino)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 644.70 g/mol, XLogP of 5.32, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[2-[2-methoxy-4-(oxolan-3-ylamino)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 141454069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).