[4-benzylsulfanyl-6-fluoro-2-(2-methylsulfanylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-(2,2-dimethylpropyl)carbamic acid

C28H27FN6O3S2 — CID 118340243

IUPAC[4-benzylsulfanyl-6-fluoro-2-(2-methylsulfanylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-(2,2-dimethylpropyl)carbamic acid
SMILESCSc1ncc(Oc2nc(SCc3ccccc3)c3c(n2)[nH]c2c(N(CC(C)(C)C)C(=O)O)cc(F)cc23)cn1
InChIInChI=1S/C28H27FN6O3S2/c1-28(2,3)15-35(27(36)37)20-11-17(29)10-19-21-23(32-22(19)20)33-25(38-18-12-30-26(39-4)31-13-18)34-24(21)40-14-16-8-6-5-7-9-16/h5-13H,14-15H2,1-4H3,(H,36,37)(H,32,33,34)
InChIKeyOCPLJMFKCNWUDC-UHFFFAOYSA-N
MW578.70 g/mol
LogP7.38
Rot. Bonds8

About [4-benzylsulfanyl-6-fluoro-2-(2-methylsulfanylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-(2,2-dimethylpropyl)carbamic acid

[4-benzylsulfanyl-6-fluoro-2-(2-methylsulfanylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-(2,2-dimethylpropyl)carbamic acid (PubChem CID 118340243) has the molecular formula C28H27FN6O3S2 and a molecular weight of 578.70 g/mol. Its IUPAC name is [4-benzylsulfanyl-6-fluoro-2-(2-methylsulfanylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-(2,2-dimethylpropyl)carbamic acid.

Molecular Properties

Compound Name[4-benzylsulfanyl-6-fluoro-2-(2-methylsulfanylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-(2,2-dimethylpropyl)carbamic acid
PubChem CID118340243
Molecular FormulaC28H27FN6O3S2
Molecular Weight578.70 g/mol
Exact Mass578.16
IUPAC Name[4-benzylsulfanyl-6-fluoro-2-(2-methylsulfanylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-(2,2-dimethylpropyl)carbamic acid
SMILESCSc1ncc(Oc2nc(SCc3ccccc3)c3c(n2)[nH]c2c(N(CC(C)(C)C)C(=O)O)cc(F)cc23)cn1
InChIInChI=1S/C28H27FN6O3S2/c1-28(2,3)15-35(27(36)37)20-11-17(29)10-19-21-23(32-22(19)20)33-25(38-18-12-30-26(39-4)31-13-18)34-24(21)40-14-16-8-6-5-7-9-16/h5-13H,14-15H2,1-4H3,(H,36,37)(H,32,33,34)
InChIKeyOCPLJMFKCNWUDC-UHFFFAOYSA-N
XLogP7.38
TPSA117.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.70
LogP ≤ 57.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-benzylsulfanyl-6-fluoro-2-(2-methylsulfanylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-(2,2-dimethylpropyl)carbamic acid?
The IUPAC name of [4-benzylsulfanyl-6-fluoro-2-(2-methylsulfanylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-(2,2-dimethylpropyl)carbamic acid (CID 118340243) is [4-benzylsulfanyl-6-fluoro-2-(2-methylsulfanylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-(2,2-dimethylpropyl)carbamic acid.
What is the SMILES notation for [4-benzylsulfanyl-6-fluoro-2-(2-methylsulfanylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-(2,2-dimethylpropyl)carbamic acid?
The canonical SMILES for [4-benzylsulfanyl-6-fluoro-2-(2-methylsulfanylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-(2,2-dimethylpropyl)carbamic acid is CSc1ncc(Oc2nc(SCc3ccccc3)c3c(n2)[nH]c2c(N(CC(C)(C)C)C(=O)O)cc(F)cc23)cn1.
What is the InChIKey of [4-benzylsulfanyl-6-fluoro-2-(2-methylsulfanylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-(2,2-dimethylpropyl)carbamic acid?
The InChIKey is OCPLJMFKCNWUDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN6O3S2/c1-28(2,3)15-35(27(36)37)20-11-17(29)10-19-21-23(32-22(19)20)33-25(38-18-12-30-26(39-4)31-13-18)34-24(21)40-14-16-8-6-5-7-9-16/h5-13H,14-15H2,1-4H3,(H,36,37)(H,32,33,34).
What are the key properties of [4-benzylsulfanyl-6-fluoro-2-(2-methylsulfanylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-(2,2-dimethylpropyl)carbamic acid?
[4-benzylsulfanyl-6-fluoro-2-(2-methylsulfanylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-(2,2-dimethylpropyl)carbamic acid has a molecular weight of 578.70 g/mol, XLogP of 7.38, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-benzylsulfanyl-6-fluoro-2-(2-methylsulfanylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-(2,2-dimethylpropyl)carbamic acid is sourced from PubChem (CID 118340243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).