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

C28H34N8O4 — CID 126670390

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

N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[5-methoxy-4-(3-methyl-2-oxobenzimidazol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 126670390) has the molecular formula C28H34N8O4 and a molecular weight of 546.63 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[5-methoxy-4-(3-methyl-2-oxobenzimidazol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[5-methoxy-4-(3-methyl-2-oxobenzimidazol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 126670390
• Molecular Formula: C28H34N8O4
• Molecular Weight: 546.63 g/mol
• Exact Mass: 546.27
• IUPAC Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[5-methoxy-4-(3-methyl-2-oxobenzimidazol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2ncc(OC)c(-n3c(=O)n(C)c4ccccc43)n2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C28H34N8O4/c1-8-25(37)30-18-15-19(23(39-6)16-22(18)34(4)14-13-33(2)3)31-27-29-17-24(40-7)26(32-27)36-21-12-10-9-11-20(21)35(5)28(36)38/h8-12,15-17H,1,13-14H2,2-7H3,(H,30,37)(H,29,31,32)
• InChIKey: PZIZWLUCOBOQAS-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 118.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.63
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	2
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-[[5-methoxy-4-(3-methyl-2-oxobenzimidazol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[5-methoxy-4-(3-methyl-2-oxobenzimidazol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide (CID 126670390) is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[5-methoxy-4-(3-methyl-2-oxobenzimidazol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

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

The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[5-methoxy-4-(3-methyl-2-oxobenzimidazol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc(OC)c(-n3c(=O)n(C)c4ccccc43)n2)c(OC)cc1N(C)CCN(C)C.

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

The InChIKey is PZIZWLUCOBOQAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N8O4/c1-8-25(37)30-18-15-19(23(39-6)16-22(18)34(4)14-13-33(2)3)31-27-29-17-24(40-7)26(32-27)36-21-12-10-9-11-20(21)35(5)28(36)38/h8-12,15-17H,1,13-14H2,2-7H3,(H,30,37)(H,29,31,32).

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

N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[5-methoxy-4-(3-methyl-2-oxobenzimidazol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide has a molecular weight of 546.63 g/mol, XLogP of 3.00, 11 rotatable bonds, 2 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-[[5-methoxy-4-(3-methyl-2-oxobenzimidazol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 126670390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).