2-[[4-(6-amino-3-azabicyclo[3.2.0]heptan-3-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]sulfanyl]-1,3-thiazole-4-carboxylic acid

C21H20FN7O2S2 — CID 90066182

IUPAC2-[[4-(6-amino-3-azabicyclo[3.2.0]heptan-3-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]sulfanyl]-1,3-thiazole-4-carboxylic acid
SMILESCNc1cc(F)cc2c1[nH]c1nc(Sc3nc(C(=O)O)cs3)nc(N3CC4CC(N)C4C3)c12
InChIInChI=1S/C21H20FN7O2S2/c1-24-13-4-9(22)3-10-15-17(26-16(10)13)27-20(33-21-25-14(7-32-21)19(30)31)28-18(15)29-5-8-2-12(23)11(8)6-29/h3-4,7-8,11-12,24H,2,5-6,23H2,1H3,(H,30,31)(H,26,27,28)
InChIKeyTVTHGAGGHZYOBY-UHFFFAOYSA-N
MW485.57 g/mol
LogP3.38
Rot. Bonds5

About 2-[[4-(6-amino-3-azabicyclo[3.2.0]heptan-3-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]sulfanyl]-1,3-thiazole-4-carboxylic acid

2-[[4-(6-amino-3-azabicyclo[3.2.0]heptan-3-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]sulfanyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 90066182) has the molecular formula C21H20FN7O2S2 and a molecular weight of 485.57 g/mol. Its IUPAC name is 2-[[4-(6-amino-3-azabicyclo[3.2.0]heptan-3-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]sulfanyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[4-(6-amino-3-azabicyclo[3.2.0]heptan-3-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]sulfanyl]-1,3-thiazole-4-carboxylic acid
PubChem CID90066182
Molecular FormulaC21H20FN7O2S2
Molecular Weight485.57 g/mol
Exact Mass485.11
IUPAC Name2-[[4-(6-amino-3-azabicyclo[3.2.0]heptan-3-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]sulfanyl]-1,3-thiazole-4-carboxylic acid
SMILESCNc1cc(F)cc2c1[nH]c1nc(Sc3nc(C(=O)O)cs3)nc(N3CC4CC(N)C4C3)c12
InChIInChI=1S/C21H20FN7O2S2/c1-24-13-4-9(22)3-10-15-17(26-16(10)13)27-20(33-21-25-14(7-32-21)19(30)31)28-18(15)29-5-8-2-12(23)11(8)6-29/h3-4,7-8,11-12,24H,2,5-6,23H2,1H3,(H,30,31)(H,26,27,28)
InChIKeyTVTHGAGGHZYOBY-UHFFFAOYSA-N
XLogP3.38
TPSA133.05 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.57
LogP ≤ 53.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 2-[[4-(6-amino-3-azabicyclo[3.2.0]heptan-3-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]sulfanyl]-1,3-thiazole-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(6-amino-3-azabicyclo[3.2.0]heptan-3-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]sulfanyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[4-(6-amino-3-azabicyclo[3.2.0]heptan-3-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]sulfanyl]-1,3-thiazole-4-carboxylic acid (CID 90066182) is 2-[[4-(6-amino-3-azabicyclo[3.2.0]heptan-3-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]sulfanyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[4-(6-amino-3-azabicyclo[3.2.0]heptan-3-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]sulfanyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[4-(6-amino-3-azabicyclo[3.2.0]heptan-3-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]sulfanyl]-1,3-thiazole-4-carboxylic acid is CNc1cc(F)cc2c1[nH]c1nc(Sc3nc(C(=O)O)cs3)nc(N3CC4CC(N)C4C3)c12.
What is the InChIKey of 2-[[4-(6-amino-3-azabicyclo[3.2.0]heptan-3-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]sulfanyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is TVTHGAGGHZYOBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN7O2S2/c1-24-13-4-9(22)3-10-15-17(26-16(10)13)27-20(33-21-25-14(7-32-21)19(30)31)28-18(15)29-5-8-2-12(23)11(8)6-29/h3-4,7-8,11-12,24H,2,5-6,23H2,1H3,(H,30,31)(H,26,27,28).
What are the key properties of 2-[[4-(6-amino-3-azabicyclo[3.2.0]heptan-3-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]sulfanyl]-1,3-thiazole-4-carboxylic acid?
2-[[4-(6-amino-3-azabicyclo[3.2.0]heptan-3-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]sulfanyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 485.57 g/mol, XLogP of 3.38, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(6-amino-3-azabicyclo[3.2.0]heptan-3-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]sulfanyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 90066182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).