tert-butyl N-[4-benzylsulfanyl-6-fluoro-2-(2-methylsulfanylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate

C28H27FN6O3S2 — CID 118340242

IUPACtert-butyl N-[4-benzylsulfanyl-6-fluoro-2-(2-methylsulfanylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate
SMILESCSc1ncc(Oc2nc(SCc3ccccc3)c3c(n2)[nH]c2c(N(C)C(=O)OC(C)(C)C)cc(F)cc23)cn1
InChIInChI=1S/C28H27FN6O3S2/c1-28(2,3)38-27(36)35(4)20-12-17(29)11-19-21-23(32-22(19)20)33-25(37-18-13-30-26(39-5)31-14-18)34-24(21)40-15-16-9-7-6-8-10-16/h6-14H,15H2,1-5H3,(H,32,33,34)
InChIKeyVSVDWKUZBUJLBP-UHFFFAOYSA-N
MW578.70 g/mol
LogP7.22
Rot. Bonds7

About tert-butyl N-[4-benzylsulfanyl-6-fluoro-2-(2-methylsulfanylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate

tert-butyl N-[4-benzylsulfanyl-6-fluoro-2-(2-methylsulfanylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate (PubChem CID 118340242) has the molecular formula C28H27FN6O3S2 and a molecular weight of 578.70 g/mol. Its IUPAC name is tert-butyl N-[4-benzylsulfanyl-6-fluoro-2-(2-methylsulfanylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[4-benzylsulfanyl-6-fluoro-2-(2-methylsulfanylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate
PubChem CID118340242
Molecular FormulaC28H27FN6O3S2
Molecular Weight578.70 g/mol
Exact Mass578.16
IUPAC Nametert-butyl N-[4-benzylsulfanyl-6-fluoro-2-(2-methylsulfanylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate
SMILESCSc1ncc(Oc2nc(SCc3ccccc3)c3c(n2)[nH]c2c(N(C)C(=O)OC(C)(C)C)cc(F)cc23)cn1
InChIInChI=1S/C28H27FN6O3S2/c1-28(2,3)38-27(36)35(4)20-12-17(29)11-19-21-23(32-22(19)20)33-25(37-18-13-30-26(39-5)31-14-18)34-24(21)40-15-16-9-7-6-8-10-16/h6-14H,15H2,1-5H3,(H,32,33,34)
InChIKeyVSVDWKUZBUJLBP-UHFFFAOYSA-N
XLogP7.22
TPSA106.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.70
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[4-benzylsulfanyl-6-fluoro-2-(2-methylsulfanylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-benzylsulfanyl-6-fluoro-2-(2-methylsulfanylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[4-benzylsulfanyl-6-fluoro-2-(2-methylsulfanylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate (CID 118340242) is tert-butyl N-[4-benzylsulfanyl-6-fluoro-2-(2-methylsulfanylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[4-benzylsulfanyl-6-fluoro-2-(2-methylsulfanylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[4-benzylsulfanyl-6-fluoro-2-(2-methylsulfanylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate is CSc1ncc(Oc2nc(SCc3ccccc3)c3c(n2)[nH]c2c(N(C)C(=O)OC(C)(C)C)cc(F)cc23)cn1.
What is the InChIKey of tert-butyl N-[4-benzylsulfanyl-6-fluoro-2-(2-methylsulfanylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate?
The InChIKey is VSVDWKUZBUJLBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN6O3S2/c1-28(2,3)38-27(36)35(4)20-12-17(29)11-19-21-23(32-22(19)20)33-25(37-18-13-30-26(39-5)31-14-18)34-24(21)40-15-16-9-7-6-8-10-16/h6-14H,15H2,1-5H3,(H,32,33,34).
What are the key properties of tert-butyl N-[4-benzylsulfanyl-6-fluoro-2-(2-methylsulfanylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate?
tert-butyl N-[4-benzylsulfanyl-6-fluoro-2-(2-methylsulfanylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate has a molecular weight of 578.70 g/mol, XLogP of 7.22, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-benzylsulfanyl-6-fluoro-2-(2-methylsulfanylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate is sourced from PubChem (CID 118340242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).