tert-butyl N-[[3-amino-5-[4-[2-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluoroanilino]butoxy]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate

C27H32ClF2N5O4S — CID 129023717

About tert-butyl N-[[3-amino-5-[4-[2-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluoroanilino]butoxy]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate

tert-butyl N-[[3-amino-5-[4-[2-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluoroanilino]butoxy]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate (PubChem CID 129023717) has the molecular formula C27H32ClF2N5O4S and a molecular weight of 596.10 g/mol. Its IUPAC name is tert-butyl N-[[3-amino-5-[4-[2-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluoroanilino]butoxy]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[3-amino-5-[4-[2-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluoroanilino]butoxy]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate
• PubChem CID: 129023717
• Molecular Formula: C27H32ClF2N5O4S
• Molecular Weight: 596.10 g/mol
• Exact Mass: 595.18
• IUPAC Name: tert-butyl N-[[3-amino-5-[4-[2-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluoroanilino]butoxy]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate
• SMILES: CC(C)(C)OC(=O)N=S(C)(=O)Cc1cc(N)cc(OCCCCNc2cc(F)ccc2-c2nc(Cl)ncc2F)c1
• InChI: InChI=1S/C27H32ClF2N5O4S/c1-27(2,3)39-26(36)35-40(4,37)16-17-11-19(31)14-20(12-17)38-10-6-5-9-32-23-13-18(29)7-8-21(23)24-22(30)15-33-25(28)34-24/h7-8,11-15,32H,5-6,9-10,16,31H2,1-4H3
• InChIKey: VGLKRAPZXUYBAN-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 128.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.10
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-amino-5-[4-[2-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluoroanilino]butoxy]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate?

The IUPAC name of tert-butyl N-[[3-amino-5-[4-[2-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluoroanilino]butoxy]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate (CID 129023717) is tert-butyl N-[[3-amino-5-[4-[2-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluoroanilino]butoxy]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate.

What is the SMILES notation for tert-butyl N-[[3-amino-5-[4-[2-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluoroanilino]butoxy]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate?

The canonical SMILES for tert-butyl N-[[3-amino-5-[4-[2-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluoroanilino]butoxy]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate is CC(C)(C)OC(=O)N=S(C)(=O)Cc1cc(N)cc(OCCCCNc2cc(F)ccc2-c2nc(Cl)ncc2F)c1.

What is the InChIKey of tert-butyl N-[[3-amino-5-[4-[2-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluoroanilino]butoxy]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate?

The InChIKey is VGLKRAPZXUYBAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClF2N5O4S/c1-27(2,3)39-26(36)35-40(4,37)16-17-11-19(31)14-20(12-17)38-10-6-5-9-32-23-13-18(29)7-8-21(23)24-22(30)15-33-25(28)34-24/h7-8,11-15,32H,5-6,9-10,16,31H2,1-4H3.

What are the key properties of tert-butyl N-[[3-amino-5-[4-[2-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluoroanilino]butoxy]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate?

tert-butyl N-[[3-amino-5-[4-[2-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluoroanilino]butoxy]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate has a molecular weight of 596.10 g/mol, XLogP of 6.46, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[3-amino-5-[4-[2-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluoroanilino]butoxy]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate is sourced from PubChem (CID 129023717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).