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

C22H21FN6O2S2 — CID 118350080

IUPAC2-[[4-(6-amino-3-bicyclo[3.2.0]heptanyl)-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(C3CC4CC(N)C4C3)c12
InChIInChI=1S/C22H21FN6O2S2/c1-25-14-6-10(23)5-12-16-17(9-2-8-4-13(24)11(8)3-9)28-21(29-19(16)27-18(12)14)33-22-26-15(7-32-22)20(30)31/h5-9,11,13,25H,2-4,24H2,1H3,(H,30,31)(H,27,28,29)
InChIKeyPXXMQFZDWONPGX-UHFFFAOYSA-N
MW484.58 g/mol
LogP4.44
Rot. Bonds5

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

2-[[4-(6-amino-3-bicyclo[3.2.0]heptanyl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]sulfanyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 118350080) has the molecular formula C22H21FN6O2S2 and a molecular weight of 484.58 g/mol. Its IUPAC name is 2-[[4-(6-amino-3-bicyclo[3.2.0]heptanyl)-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-bicyclo[3.2.0]heptanyl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]sulfanyl]-1,3-thiazole-4-carboxylic acid
PubChem CID118350080
Molecular FormulaC22H21FN6O2S2
Molecular Weight484.58 g/mol
Exact Mass484.12
IUPAC Name2-[[4-(6-amino-3-bicyclo[3.2.0]heptanyl)-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(C3CC4CC(N)C4C3)c12
InChIInChI=1S/C22H21FN6O2S2/c1-25-14-6-10(23)5-12-16-17(9-2-8-4-13(24)11(8)3-9)28-21(29-19(16)27-18(12)14)33-22-26-15(7-32-22)20(30)31/h5-9,11,13,25H,2-4,24H2,1H3,(H,30,31)(H,27,28,29)
InChIKeyPXXMQFZDWONPGX-UHFFFAOYSA-N
XLogP4.44
TPSA129.81 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.58
LogP ≤ 54.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[[4-(6-amino-3-bicyclo[3.2.0]heptanyl)-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-bicyclo[3.2.0]heptanyl)-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-bicyclo[3.2.0]heptanyl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]sulfanyl]-1,3-thiazole-4-carboxylic acid (CID 118350080) is 2-[[4-(6-amino-3-bicyclo[3.2.0]heptanyl)-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-bicyclo[3.2.0]heptanyl)-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-bicyclo[3.2.0]heptanyl)-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(C3CC4CC(N)C4C3)c12.
What is the InChIKey of 2-[[4-(6-amino-3-bicyclo[3.2.0]heptanyl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]sulfanyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is PXXMQFZDWONPGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6O2S2/c1-25-14-6-10(23)5-12-16-17(9-2-8-4-13(24)11(8)3-9)28-21(29-19(16)27-18(12)14)33-22-26-15(7-32-22)20(30)31/h5-9,11,13,25H,2-4,24H2,1H3,(H,30,31)(H,27,28,29).
What are the key properties of 2-[[4-(6-amino-3-bicyclo[3.2.0]heptanyl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]sulfanyl]-1,3-thiazole-4-carboxylic acid?
2-[[4-(6-amino-3-bicyclo[3.2.0]heptanyl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]sulfanyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 484.58 g/mol, XLogP of 4.44, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(6-amino-3-bicyclo[3.2.0]heptanyl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]sulfanyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 118350080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).