N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide

C28H34N10O2 — CID 141489617

About N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide

N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 141489617) has the molecular formula C28H34N10O2 and a molecular weight of 542.65 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 141489617
• Molecular Formula: C28H34N10O2
• Molecular Weight: 542.65 g/mol
• Exact Mass: 542.29
• IUPAC Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(Nc3ccccc3-c3ncn(C)n3)n2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C28H34N10O2/c1-7-26(39)32-21-16-22(24(40-6)17-23(21)37(4)15-14-36(2)3)33-28-29-13-12-25(34-28)31-20-11-9-8-10-19(20)27-30-18-38(5)35-27/h7-13,16-18H,1,14-15H2,2-6H3,(H,32,39)(H2,29,31,33,34)
• InChIKey: CERIFTXRFMETDX-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 125.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.65
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	3
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-[[4-[2-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide (CID 141489617) is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(Nc3ccccc3-c3ncn(C)n3)n2)c(OC)cc1N(C)CCN(C)C.

What is the InChIKey of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The InChIKey is CERIFTXRFMETDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N10O2/c1-7-26(39)32-21-16-22(24(40-6)17-23(21)37(4)15-14-36(2)3)33-28-29-13-12-25(34-28)31-20-11-9-8-10-19(20)27-30-18-38(5)35-27/h7-13,16-18H,1,14-15H2,2-6H3,(H,32,39)(H2,29,31,33,34).

What are the key properties of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide has a molecular weight of 542.65 g/mol, XLogP of 3.89, 12 rotatable bonds, 3 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-[[4-[2-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 141489617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).