4-chloro-3-[[2-[4-[(2S)-2,6-dimethyl-2,3-dihydro-1H-pyrazin-4-yl]-3-fluoroanilino]pyrimidin-5-yl]oxymethyl]-2-fluoro-5-methoxy-N-methylbenzamide

C26H27ClF2N6O3 — CID 130206673

About 4-chloro-3-[[2-[4-[(2S)-2,6-dimethyl-2,3-dihydro-1H-pyrazin-4-yl]-3-fluoroanilino]pyrimidin-5-yl]oxymethyl]-2-fluoro-5-methoxy-N-methylbenzamide

4-chloro-3-[[2-[4-[(2S)-2,6-dimethyl-2,3-dihydro-1H-pyrazin-4-yl]-3-fluoroanilino]pyrimidin-5-yl]oxymethyl]-2-fluoro-5-methoxy-N-methylbenzamide (PubChem CID 130206673) has the molecular formula C26H27ClF2N6O3 and a molecular weight of 544.99 g/mol. Its IUPAC name is 4-chloro-3-[[2-[4-[(2S)-2,6-dimethyl-2,3-dihydro-1H-pyrazin-4-yl]-3-fluoroanilino]pyrimidin-5-yl]oxymethyl]-2-fluoro-5-methoxy-N-methylbenzamide.

Molecular Properties

• Compound Name: 4-chloro-3-[[2-[4-[(2S)-2,6-dimethyl-2,3-dihydro-1H-pyrazin-4-yl]-3-fluoroanilino]pyrimidin-5-yl]oxymethyl]-2-fluoro-5-methoxy-N-methylbenzamide
• PubChem CID: 130206673
• Molecular Formula: C26H27ClF2N6O3
• Molecular Weight: 544.99 g/mol
• Exact Mass: 544.18
• IUPAC Name: 4-chloro-3-[[2-[4-[(2S)-2,6-dimethyl-2,3-dihydro-1H-pyrazin-4-yl]-3-fluoroanilino]pyrimidin-5-yl]oxymethyl]-2-fluoro-5-methoxy-N-methylbenzamide
• SMILES: CNC(=O)c1cc(OC)c(Cl)c(COc2cnc(Nc3ccc(N4C=C(C)N[C@@H](C)C4)c(F)c3)nc2)c1F
• InChI: InChI=1S/C26H27ClF2N6O3/c1-14-11-35(12-15(2)33-14)21-6-5-16(7-20(21)28)34-26-31-9-17(10-32-26)38-13-19-23(27)22(37-4)8-18(24(19)29)25(36)30-3/h5-11,15,33H,12-13H2,1-4H3,(H,30,36)(H,31,32,34)/t15-/m0/s1
• InChIKey: JFAUJFNFOKSSIL-HNNXBMFYSA-N
• XLogP: 4.76
• TPSA: 100.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.99
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[[2-[4-[(2S)-2,6-dimethyl-2,3-dihydro-1H-pyrazin-4-yl]-3-fluoroanilino]pyrimidin-5-yl]oxymethyl]-2-fluoro-5-methoxy-N-methylbenzamide?

The IUPAC name of 4-chloro-3-[[2-[4-[(2S)-2,6-dimethyl-2,3-dihydro-1H-pyrazin-4-yl]-3-fluoroanilino]pyrimidin-5-yl]oxymethyl]-2-fluoro-5-methoxy-N-methylbenzamide (CID 130206673) is 4-chloro-3-[[2-[4-[(2S)-2,6-dimethyl-2,3-dihydro-1H-pyrazin-4-yl]-3-fluoroanilino]pyrimidin-5-yl]oxymethyl]-2-fluoro-5-methoxy-N-methylbenzamide.

What is the SMILES notation for 4-chloro-3-[[2-[4-[(2S)-2,6-dimethyl-2,3-dihydro-1H-pyrazin-4-yl]-3-fluoroanilino]pyrimidin-5-yl]oxymethyl]-2-fluoro-5-methoxy-N-methylbenzamide?

The canonical SMILES for 4-chloro-3-[[2-[4-[(2S)-2,6-dimethyl-2,3-dihydro-1H-pyrazin-4-yl]-3-fluoroanilino]pyrimidin-5-yl]oxymethyl]-2-fluoro-5-methoxy-N-methylbenzamide is CNC(=O)c1cc(OC)c(Cl)c(COc2cnc(Nc3ccc(N4C=C(C)N[C@@H](C)C4)c(F)c3)nc2)c1F.

What is the InChIKey of 4-chloro-3-[[2-[4-[(2S)-2,6-dimethyl-2,3-dihydro-1H-pyrazin-4-yl]-3-fluoroanilino]pyrimidin-5-yl]oxymethyl]-2-fluoro-5-methoxy-N-methylbenzamide?

The InChIKey is JFAUJFNFOKSSIL-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H27ClF2N6O3/c1-14-11-35(12-15(2)33-14)21-6-5-16(7-20(21)28)34-26-31-9-17(10-32-26)38-13-19-23(27)22(37-4)8-18(24(19)29)25(36)30-3/h5-11,15,33H,12-13H2,1-4H3,(H,30,36)(H,31,32,34)/t15-/m0/s1.

What are the key properties of 4-chloro-3-[[2-[4-[(2S)-2,6-dimethyl-2,3-dihydro-1H-pyrazin-4-yl]-3-fluoroanilino]pyrimidin-5-yl]oxymethyl]-2-fluoro-5-methoxy-N-methylbenzamide?

4-chloro-3-[[2-[4-[(2S)-2,6-dimethyl-2,3-dihydro-1H-pyrazin-4-yl]-3-fluoroanilino]pyrimidin-5-yl]oxymethyl]-2-fluoro-5-methoxy-N-methylbenzamide has a molecular weight of 544.99 g/mol, XLogP of 4.76, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-[[2-[4-[(2S)-2,6-dimethyl-2,3-dihydro-1H-pyrazin-4-yl]-3-fluoroanilino]pyrimidin-5-yl]oxymethyl]-2-fluoro-5-methoxy-N-methylbenzamide is sourced from PubChem (CID 130206673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).