methyl N-[2-[[4-[3-[5-chloro-2-fluoro-3-(methanesulfonamido)phenyl]-1-ethylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate

C21H25ClFN7O4S — CID 123190822

About methyl N-[2-[[4-[3-[5-chloro-2-fluoro-3-(methanesulfonamido)phenyl]-1-ethylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate

methyl N-[2-[[4-[3-[5-chloro-2-fluoro-3-(methanesulfonamido)phenyl]-1-ethylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate (PubChem CID 123190822) has the molecular formula C21H25ClFN7O4S and a molecular weight of 525.99 g/mol. Its IUPAC name is methyl N-[2-[[4-[3-[5-chloro-2-fluoro-3-(methanesulfonamido)phenyl]-1-ethylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-[[4-[3-[5-chloro-2-fluoro-3-(methanesulfonamido)phenyl]-1-ethylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate
• PubChem CID: 123190822
• Molecular Formula: C21H25ClFN7O4S
• Molecular Weight: 525.99 g/mol
• Exact Mass: 525.14
• IUPAC Name: methyl N-[2-[[4-[3-[5-chloro-2-fluoro-3-(methanesulfonamido)phenyl]-1-ethylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate
• SMILES: CCn1cc(-c2ccnc(NC(C)(C)NC(=O)OC)n2)c(-c2cc(Cl)cc(NS(C)(=O)=O)c2F)n1
• InChI: InChI=1S/C21H25ClFN7O4S/c1-6-30-11-14(15-7-8-24-19(25-15)26-21(2,3)27-20(31)34-4)18(28-30)13-9-12(22)10-16(17(13)23)29-35(5,32)33/h7-11,29H,6H2,1-5H3,(H,27,31)(H,24,25,26)
• InChIKey: TUCSTZLPANMNFK-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 140.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.99
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[[4-[3-[5-chloro-2-fluoro-3-(methanesulfonamido)phenyl]-1-ethylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate?

The IUPAC name of methyl N-[2-[[4-[3-[5-chloro-2-fluoro-3-(methanesulfonamido)phenyl]-1-ethylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate (CID 123190822) is methyl N-[2-[[4-[3-[5-chloro-2-fluoro-3-(methanesulfonamido)phenyl]-1-ethylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate.

What is the SMILES notation for methyl N-[2-[[4-[3-[5-chloro-2-fluoro-3-(methanesulfonamido)phenyl]-1-ethylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate?

The canonical SMILES for methyl N-[2-[[4-[3-[5-chloro-2-fluoro-3-(methanesulfonamido)phenyl]-1-ethylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate is CCn1cc(-c2ccnc(NC(C)(C)NC(=O)OC)n2)c(-c2cc(Cl)cc(NS(C)(=O)=O)c2F)n1.

What is the InChIKey of methyl N-[2-[[4-[3-[5-chloro-2-fluoro-3-(methanesulfonamido)phenyl]-1-ethylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate?

The InChIKey is TUCSTZLPANMNFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClFN7O4S/c1-6-30-11-14(15-7-8-24-19(25-15)26-21(2,3)27-20(31)34-4)18(28-30)13-9-12(22)10-16(17(13)23)29-35(5,32)33/h7-11,29H,6H2,1-5H3,(H,27,31)(H,24,25,26).

What are the key properties of methyl N-[2-[[4-[3-[5-chloro-2-fluoro-3-(methanesulfonamido)phenyl]-1-ethylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate?

methyl N-[2-[[4-[3-[5-chloro-2-fluoro-3-(methanesulfonamido)phenyl]-1-ethylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate has a molecular weight of 525.99 g/mol, XLogP of 3.69, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[[4-[3-[5-chloro-2-fluoro-3-(methanesulfonamido)phenyl]-1-ethylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate is sourced from PubChem (CID 123190822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).