2-[2-chloro-4-[[4-[4-[3-[(2,6-difluorobenzoyl)amino]phenyl]-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenoxy]ethyl-methylazanium

C30H27ClF2N7O2S+ — CID 143818269

About 2-[2-chloro-4-[[4-[4-[3-[(2,6-difluorobenzoyl)amino]phenyl]-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenoxy]ethyl-methylazanium

2-[2-chloro-4-[[4-[4-[3-[(2,6-difluorobenzoyl)amino]phenyl]-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenoxy]ethyl-methylazanium (PubChem CID 143818269) has the molecular formula C30H27ClF2N7O2S+ and a molecular weight of 623.11 g/mol. Its IUPAC name is 2-[2-chloro-4-[[4-[4-[3-[(2,6-difluorobenzoyl)amino]phenyl]-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenoxy]ethyl-methylazanium.

Molecular Properties

• Compound Name: 2-[2-chloro-4-[[4-[4-[3-[(2,6-difluorobenzoyl)amino]phenyl]-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenoxy]ethyl-methylazanium
• PubChem CID: 143818269
• Molecular Formula: C30H27ClF2N7O2S+
• Molecular Weight: 623.11 g/mol
• Exact Mass: 622.16
• IUPAC Name: 2-[2-chloro-4-[[4-[4-[3-[(2,6-difluorobenzoyl)amino]phenyl]-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenoxy]ethyl-methylazanium
• SMILES: CNc1nc(-c2cccc(NC(=O)c3c(F)cccc3F)c2)c(-c2ccnc(Nc3ccc(OCC[NH2+]C)c(Cl)c3)n2)s1
• InChI: InChI=1S/C30H26ClF2N7O2S/c1-34-13-14-42-24-10-9-19(16-20(24)31)38-29-36-12-11-23(39-29)27-26(40-30(35-2)43-27)17-5-3-6-18(15-17)37-28(41)25-21(32)7-4-8-22(25)33/h3-12,15-16,34H,13-14H2,1-2H3,(H,35,40)(H,37,41)(H,36,38,39)/p+1
• InChIKey: RFIMKQWWBWNUKU-UHFFFAOYSA-O
• XLogP: 5.81
• TPSA: 117.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.11
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-[[4-[4-[3-[(2,6-difluorobenzoyl)amino]phenyl]-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenoxy]ethyl-methylazanium?

The IUPAC name of 2-[2-chloro-4-[[4-[4-[3-[(2,6-difluorobenzoyl)amino]phenyl]-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenoxy]ethyl-methylazanium (CID 143818269) is 2-[2-chloro-4-[[4-[4-[3-[(2,6-difluorobenzoyl)amino]phenyl]-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenoxy]ethyl-methylazanium.

What is the SMILES notation for 2-[2-chloro-4-[[4-[4-[3-[(2,6-difluorobenzoyl)amino]phenyl]-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenoxy]ethyl-methylazanium?

The canonical SMILES for 2-[2-chloro-4-[[4-[4-[3-[(2,6-difluorobenzoyl)amino]phenyl]-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenoxy]ethyl-methylazanium is CNc1nc(-c2cccc(NC(=O)c3c(F)cccc3F)c2)c(-c2ccnc(Nc3ccc(OCC[NH2+]C)c(Cl)c3)n2)s1.

What is the InChIKey of 2-[2-chloro-4-[[4-[4-[3-[(2,6-difluorobenzoyl)amino]phenyl]-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenoxy]ethyl-methylazanium?

The InChIKey is RFIMKQWWBWNUKU-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H26ClF2N7O2S/c1-34-13-14-42-24-10-9-19(16-20(24)31)38-29-36-12-11-23(39-29)27-26(40-30(35-2)43-27)17-5-3-6-18(15-17)37-28(41)25-21(32)7-4-8-22(25)33/h3-12,15-16,34H,13-14H2,1-2H3,(H,35,40)(H,37,41)(H,36,38,39)/p+1.

What are the key properties of 2-[2-chloro-4-[[4-[4-[3-[(2,6-difluorobenzoyl)amino]phenyl]-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenoxy]ethyl-methylazanium?

2-[2-chloro-4-[[4-[4-[3-[(2,6-difluorobenzoyl)amino]phenyl]-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenoxy]ethyl-methylazanium has a molecular weight of 623.11 g/mol, XLogP of 5.81, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-chloro-4-[[4-[4-[3-[(2,6-difluorobenzoyl)amino]phenyl]-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenoxy]ethyl-methylazanium is sourced from PubChem (CID 143818269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).