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

C18H21FN4O6S2 — CID 90066288

IUPACtert-butyl N-[6-fluoro-2,4-bis(methylsulfonyl)-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1cc(F)cc2c1[nH]c1nc(S(C)(=O)=O)nc(S(C)(=O)=O)c12
InChIInChI=1S/C18H21FN4O6S2/c1-18(2,3)29-17(24)23(4)11-8-9(19)7-10-12-14(20-13(10)11)21-16(31(6,27)28)22-15(12)30(5,25)26/h7-8H,1-6H3,(H,20,21,22)
InChIKeySIVTXTPCQRJPMJ-UHFFFAOYSA-N
MW472.52 g/mol
LogP2.43
Rot. Bonds3

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

tert-butyl N-[6-fluoro-2,4-bis(methylsulfonyl)-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate (PubChem CID 90066288) has the molecular formula C18H21FN4O6S2 and a molecular weight of 472.52 g/mol. Its IUPAC name is tert-butyl N-[6-fluoro-2,4-bis(methylsulfonyl)-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[6-fluoro-2,4-bis(methylsulfonyl)-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate
PubChem CID90066288
Molecular FormulaC18H21FN4O6S2
Molecular Weight472.52 g/mol
Exact Mass472.09
IUPAC Nametert-butyl N-[6-fluoro-2,4-bis(methylsulfonyl)-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1cc(F)cc2c1[nH]c1nc(S(C)(=O)=O)nc(S(C)(=O)=O)c12
InChIInChI=1S/C18H21FN4O6S2/c1-18(2,3)29-17(24)23(4)11-8-9(19)7-10-12-14(20-13(10)11)21-16(31(6,27)28)22-15(12)30(5,25)26/h7-8H,1-6H3,(H,20,21,22)
InChIKeySIVTXTPCQRJPMJ-UHFFFAOYSA-N
XLogP2.43
TPSA139.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[6-fluoro-2,4-bis(methylsulfonyl)-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-[6-fluoro-2,4-bis(methylsulfonyl)-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[6-fluoro-2,4-bis(methylsulfonyl)-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate (CID 90066288) is tert-butyl N-[6-fluoro-2,4-bis(methylsulfonyl)-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[6-fluoro-2,4-bis(methylsulfonyl)-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[6-fluoro-2,4-bis(methylsulfonyl)-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)c1cc(F)cc2c1[nH]c1nc(S(C)(=O)=O)nc(S(C)(=O)=O)c12.
What is the InChIKey of tert-butyl N-[6-fluoro-2,4-bis(methylsulfonyl)-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate?
The InChIKey is SIVTXTPCQRJPMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O6S2/c1-18(2,3)29-17(24)23(4)11-8-9(19)7-10-12-14(20-13(10)11)21-16(31(6,27)28)22-15(12)30(5,25)26/h7-8H,1-6H3,(H,20,21,22).
What are the key properties of tert-butyl N-[6-fluoro-2,4-bis(methylsulfonyl)-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate?
tert-butyl N-[6-fluoro-2,4-bis(methylsulfonyl)-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate has a molecular weight of 472.52 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-fluoro-2,4-bis(methylsulfonyl)-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate is sourced from PubChem (CID 90066288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).