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

C23H27ClFN7O3S — CID 145358405

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

methyl N-[3-[[[4-[3-[5-chloro-2-fluoro-3-(methylsulfanylamino)phenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]methyl]oxetan-3-yl]carbamate (PubChem CID 145358405) has the molecular formula C23H27ClFN7O3S and a molecular weight of 536.03 g/mol. Its IUPAC name is methyl N-[3-[[[4-[3-[5-chloro-2-fluoro-3-(methylsulfanylamino)phenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]methyl]oxetan-3-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[3-[[[4-[3-[5-chloro-2-fluoro-3-(methylsulfanylamino)phenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]methyl]oxetan-3-yl]carbamate
• PubChem CID: 145358405
• Molecular Formula: C23H27ClFN7O3S
• Molecular Weight: 536.03 g/mol
• Exact Mass: 535.16
• IUPAC Name: methyl N-[3-[[[4-[3-[5-chloro-2-fluoro-3-(methylsulfanylamino)phenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]methyl]oxetan-3-yl]carbamate
• SMILES: COC(=O)NC1(CNc2nccc(-c3cn(C(C)C)nc3-c3cc(Cl)cc(NSC)c3F)n2)COC1
• InChI: InChI=1S/C23H27ClFN7O3S/c1-13(2)32-9-16(20(30-32)15-7-14(24)8-18(19(15)25)31-36-4)17-5-6-26-21(28-17)27-10-23(11-35-12-23)29-22(33)34-3/h5-9,13,31H,10-12H2,1-4H3,(H,29,33)(H,26,27,28)
• InChIKey: JPZLFUXGDRVZJS-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 115.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.03
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl N-[3-[[[4-[3-[5-chloro-2-fluoro-3-(methylsulfanylamino)phenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]methyl]oxetan-3-yl]carbamate (CID 145358405) is methyl N-[3-[[[4-[3-[5-chloro-2-fluoro-3-(methylsulfanylamino)phenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]methyl]oxetan-3-yl]carbamate.

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

The canonical SMILES for methyl N-[3-[[[4-[3-[5-chloro-2-fluoro-3-(methylsulfanylamino)phenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]methyl]oxetan-3-yl]carbamate is COC(=O)NC1(CNc2nccc(-c3cn(C(C)C)nc3-c3cc(Cl)cc(NSC)c3F)n2)COC1.

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

The InChIKey is JPZLFUXGDRVZJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClFN7O3S/c1-13(2)32-9-16(20(30-32)15-7-14(24)8-18(19(15)25)31-36-4)17-5-6-26-21(28-17)27-10-23(11-35-12-23)29-22(33)34-3/h5-9,13,31H,10-12H2,1-4H3,(H,29,33)(H,26,27,28).

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

methyl N-[3-[[[4-[3-[5-chloro-2-fluoro-3-(methylsulfanylamino)phenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]methyl]oxetan-3-yl]carbamate has a molecular weight of 536.03 g/mol, XLogP of 4.61, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[3-[[[4-[3-[5-chloro-2-fluoro-3-(methylsulfanylamino)phenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]methyl]oxetan-3-yl]carbamate is sourced from PubChem (CID 145358405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).