N-[5-[[5-chloro-4-(6-cyanobenzimidazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide

C27H28ClN9O2 — CID 121280212

About N-[5-[[5-chloro-4-(6-cyanobenzimidazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide

N-[5-[[5-chloro-4-(6-cyanobenzimidazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 121280212) has the molecular formula C27H28ClN9O2 and a molecular weight of 546.04 g/mol. Its IUPAC name is N-[5-[[5-chloro-4-(6-cyanobenzimidazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[5-chloro-4-(6-cyanobenzimidazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 121280212
• Molecular Formula: C27H28ClN9O2
• Molecular Weight: 546.04 g/mol
• Exact Mass: 545.21
• IUPAC Name: N-[5-[[5-chloro-4-(6-cyanobenzimidazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-n3cnc4ccc(C#N)cc43)n2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C27H28ClN9O2/c1-6-25(38)32-20-12-21(24(39-5)13-22(20)36(4)10-9-35(2)3)33-27-30-15-18(28)26(34-27)37-16-31-19-8-7-17(14-29)11-23(19)37/h6-8,11-13,15-16H,1,9-10H2,2-5H3,(H,32,38)(H,30,33,34)
• InChIKey: WERRTTYKOPFPSS-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 124.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.04
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[[5-chloro-4-(6-cyanobenzimidazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[5-[[5-chloro-4-(6-cyanobenzimidazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide (CID 121280212) is N-[5-[[5-chloro-4-(6-cyanobenzimidazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[5-chloro-4-(6-cyanobenzimidazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[5-chloro-4-(6-cyanobenzimidazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-n3cnc4ccc(C#N)cc43)n2)c(OC)cc1N(C)CCN(C)C.

What is the InChIKey of N-[5-[[5-chloro-4-(6-cyanobenzimidazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

The InChIKey is WERRTTYKOPFPSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN9O2/c1-6-25(38)32-20-12-21(24(39-5)13-22(20)36(4)10-9-35(2)3)33-27-30-15-18(28)26(34-27)37-16-31-19-8-7-17(14-29)11-23(19)37/h6-8,11-13,15-16H,1,9-10H2,2-5H3,(H,32,38)(H,30,33,34).

What are the key properties of N-[5-[[5-chloro-4-(6-cyanobenzimidazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

N-[5-[[5-chloro-4-(6-cyanobenzimidazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 546.04 g/mol, XLogP of 4.22, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[5-chloro-4-(6-cyanobenzimidazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 121280212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).