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

C28H34ClF2N5O4S — CID 155263691

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

tert-butyl N-[[3-amino-5-[5-[5-(2-chloro-5-fluoropyrimidin-4-yl)-2-fluoroanilino]pentoxy]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate (PubChem CID 155263691) has the molecular formula C28H34ClF2N5O4S and a molecular weight of 610.13 g/mol. Its IUPAC name is tert-butyl N-[[3-amino-5-[5-[5-(2-chloro-5-fluoropyrimidin-4-yl)-2-fluoroanilino]pentoxy]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[3-amino-5-[5-[5-(2-chloro-5-fluoropyrimidin-4-yl)-2-fluoroanilino]pentoxy]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate
• PubChem CID: 155263691
• Molecular Formula: C28H34ClF2N5O4S
• Molecular Weight: 610.13 g/mol
• Exact Mass: 609.20
• IUPAC Name: tert-butyl N-[[3-amino-5-[5-[5-(2-chloro-5-fluoropyrimidin-4-yl)-2-fluoroanilino]pentoxy]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate
• SMILES: CC(C)(C)OC(=O)N=S(C)(=O)Cc1cc(N)cc(OCCCCCNc2cc(-c3nc(Cl)ncc3F)ccc2F)c1
• InChI: InChI=1S/C28H34ClF2N5O4S/c1-28(2,3)40-27(37)36-41(4,38)17-18-12-20(32)15-21(13-18)39-11-7-5-6-10-33-24-14-19(8-9-22(24)30)25-23(31)16-34-26(29)35-25/h8-9,12-16,33H,5-7,10-11,17,32H2,1-4H3
• InChIKey: CKXAEXBKXAFMLE-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 128.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.13
LogP ≤ 5	6.85
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-[5-[5-(2-chloro-5-fluoropyrimidin-4-yl)-2-fluoroanilino]pentoxy]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate?

The IUPAC name of tert-butyl N-[[3-amino-5-[5-[5-(2-chloro-5-fluoropyrimidin-4-yl)-2-fluoroanilino]pentoxy]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate (CID 155263691) is tert-butyl N-[[3-amino-5-[5-[5-(2-chloro-5-fluoropyrimidin-4-yl)-2-fluoroanilino]pentoxy]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate.

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

The canonical SMILES for tert-butyl N-[[3-amino-5-[5-[5-(2-chloro-5-fluoropyrimidin-4-yl)-2-fluoroanilino]pentoxy]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate is CC(C)(C)OC(=O)N=S(C)(=O)Cc1cc(N)cc(OCCCCCNc2cc(-c3nc(Cl)ncc3F)ccc2F)c1.

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

The InChIKey is CKXAEXBKXAFMLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClF2N5O4S/c1-28(2,3)40-27(37)36-41(4,38)17-18-12-20(32)15-21(13-18)39-11-7-5-6-10-33-24-14-19(8-9-22(24)30)25-23(31)16-34-26(29)35-25/h8-9,12-16,33H,5-7,10-11,17,32H2,1-4H3.

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

tert-butyl N-[[3-amino-5-[5-[5-(2-chloro-5-fluoropyrimidin-4-yl)-2-fluoroanilino]pentoxy]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate has a molecular weight of 610.13 g/mol, XLogP of 6.85, 11 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-[5-[5-(2-chloro-5-fluoropyrimidin-4-yl)-2-fluoroanilino]pentoxy]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate is sourced from PubChem (CID 155263691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).