methyl 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-carboxylate

C23H23FN6O2S2 — CID 118350077

IUPACmethyl 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-carboxylate
SMILESCNc1cc(F)cc2c1[nH]c1nc(Sc3nc(C(=O)OC)cs3)nc(C3CC4CC(N)C4C3)c12
InChIInChI=1S/C23H23FN6O2S2/c1-26-15-7-11(24)6-13-17-18(10-3-9-5-14(25)12(9)4-10)29-22(30-20(17)28-19(13)15)34-23-27-16(8-33-23)21(31)32-2/h6-10,12,14,26H,3-5,25H2,1-2H3,(H,28,29,30)
InChIKeyWYCBXKSTEQHMNY-UHFFFAOYSA-N
MW498.61 g/mol
LogP4.53
Rot. Bonds5

About methyl 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-carboxylate

methyl 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-carboxylate (PubChem CID 118350077) has the molecular formula C23H23FN6O2S2 and a molecular weight of 498.61 g/mol. Its IUPAC name is methyl 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-carboxylate.

Molecular Properties

Compound Namemethyl 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-carboxylate
PubChem CID118350077
Molecular FormulaC23H23FN6O2S2
Molecular Weight498.61 g/mol
Exact Mass498.13
IUPAC Namemethyl 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-carboxylate
SMILESCNc1cc(F)cc2c1[nH]c1nc(Sc3nc(C(=O)OC)cs3)nc(C3CC4CC(N)C4C3)c12
InChIInChI=1S/C23H23FN6O2S2/c1-26-15-7-11(24)6-13-17-18(10-3-9-5-14(25)12(9)4-10)29-22(30-20(17)28-19(13)15)34-23-27-16(8-33-23)21(31)32-2/h6-10,12,14,26H,3-5,25H2,1-2H3,(H,28,29,30)
InChIKeyWYCBXKSTEQHMNY-UHFFFAOYSA-N
XLogP4.53
TPSA118.81 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.61
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze methyl 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-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 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-carboxylate?
The IUPAC name of methyl 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-carboxylate (CID 118350077) is methyl 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-carboxylate.
What is the SMILES notation for methyl 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-carboxylate?
The canonical SMILES for methyl 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-carboxylate is CNc1cc(F)cc2c1[nH]c1nc(Sc3nc(C(=O)OC)cs3)nc(C3CC4CC(N)C4C3)c12.
What is the InChIKey of methyl 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-carboxylate?
The InChIKey is WYCBXKSTEQHMNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN6O2S2/c1-26-15-7-11(24)6-13-17-18(10-3-9-5-14(25)12(9)4-10)29-22(30-20(17)28-19(13)15)34-23-27-16(8-33-23)21(31)32-2/h6-10,12,14,26H,3-5,25H2,1-2H3,(H,28,29,30).
What are the key properties of methyl 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-carboxylate?
methyl 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-carboxylate has a molecular weight of 498.61 g/mol, XLogP of 4.53, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 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-carboxylate is sourced from PubChem (CID 118350077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).