methyl N-[[4-[4-[2-chloro-5-fluoro-3-(propylsulfonylamino)phenyl]-2-cyclopropyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-N-propan-2-ylcarbamate

C24H28ClFN6O4S2 — CID 67996699

About methyl N-[[4-[4-[2-chloro-5-fluoro-3-(propylsulfonylamino)phenyl]-2-cyclopropyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-N-propan-2-ylcarbamate

methyl N-[[4-[4-[2-chloro-5-fluoro-3-(propylsulfonylamino)phenyl]-2-cyclopropyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-N-propan-2-ylcarbamate (PubChem CID 67996699) has the molecular formula C24H28ClFN6O4S2 and a molecular weight of 583.11 g/mol. Its IUPAC name is methyl N-[[4-[4-[2-chloro-5-fluoro-3-(propylsulfonylamino)phenyl]-2-cyclopropyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-N-propan-2-ylcarbamate.

Molecular Properties

• Compound Name: methyl N-[[4-[4-[2-chloro-5-fluoro-3-(propylsulfonylamino)phenyl]-2-cyclopropyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-N-propan-2-ylcarbamate
• PubChem CID: 67996699
• Molecular Formula: C24H28ClFN6O4S2
• Molecular Weight: 583.11 g/mol
• Exact Mass: 582.13
• IUPAC Name: methyl N-[[4-[4-[2-chloro-5-fluoro-3-(propylsulfonylamino)phenyl]-2-cyclopropyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-N-propan-2-ylcarbamate
• SMILES: CCCS(=O)(=O)Nc1cc(F)cc(-c2nc(C3CC3)sc2-c2ccnc(NN(C(=O)OC)C(C)C)n2)c1Cl
• InChI: InChI=1S/C24H28ClFN6O4S2/c1-5-10-38(34,35)31-18-12-15(26)11-16(19(18)25)20-21(37-22(29-20)14-6-7-14)17-8-9-27-23(28-17)30-32(13(2)3)24(33)36-4/h8-9,11-14,31H,5-7,10H2,1-4H3,(H,27,28,30)
• InChIKey: XBUIGDGFJMQMMG-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 126.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.11
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[[4-[4-[2-chloro-5-fluoro-3-(propylsulfonylamino)phenyl]-2-cyclopropyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-N-propan-2-ylcarbamate?

The IUPAC name of methyl N-[[4-[4-[2-chloro-5-fluoro-3-(propylsulfonylamino)phenyl]-2-cyclopropyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-N-propan-2-ylcarbamate (CID 67996699) is methyl N-[[4-[4-[2-chloro-5-fluoro-3-(propylsulfonylamino)phenyl]-2-cyclopropyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-N-propan-2-ylcarbamate.

What is the SMILES notation for methyl N-[[4-[4-[2-chloro-5-fluoro-3-(propylsulfonylamino)phenyl]-2-cyclopropyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-N-propan-2-ylcarbamate?

The canonical SMILES for methyl N-[[4-[4-[2-chloro-5-fluoro-3-(propylsulfonylamino)phenyl]-2-cyclopropyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-N-propan-2-ylcarbamate is CCCS(=O)(=O)Nc1cc(F)cc(-c2nc(C3CC3)sc2-c2ccnc(NN(C(=O)OC)C(C)C)n2)c1Cl.

What is the InChIKey of methyl N-[[4-[4-[2-chloro-5-fluoro-3-(propylsulfonylamino)phenyl]-2-cyclopropyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-N-propan-2-ylcarbamate?

The InChIKey is XBUIGDGFJMQMMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClFN6O4S2/c1-5-10-38(34,35)31-18-12-15(26)11-16(19(18)25)20-21(37-22(29-20)14-6-7-14)17-8-9-27-23(28-17)30-32(13(2)3)24(33)36-4/h8-9,11-14,31H,5-7,10H2,1-4H3,(H,27,28,30).

What are the key properties of methyl N-[[4-[4-[2-chloro-5-fluoro-3-(propylsulfonylamino)phenyl]-2-cyclopropyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-N-propan-2-ylcarbamate?

methyl N-[[4-[4-[2-chloro-5-fluoro-3-(propylsulfonylamino)phenyl]-2-cyclopropyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-N-propan-2-ylcarbamate has a molecular weight of 583.11 g/mol, XLogP of 5.89, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[[4-[4-[2-chloro-5-fluoro-3-(propylsulfonylamino)phenyl]-2-cyclopropyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-N-propan-2-ylcarbamate is sourced from PubChem (CID 67996699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).