methyl 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-carboxylate

C22H22FN7O2S2 — CID 90066173

IUPACmethyl 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-carboxylate
SMILESCNc1cc(F)cc2c1[nH]c1nc(Sc3nc(C(=O)OC)cs3)nc(N3CC4CC(N)C4C3)c12
InChIInChI=1S/C22H22FN7O2S2/c1-25-14-5-10(23)4-11-16-18(27-17(11)14)28-21(34-22-26-15(8-33-22)20(31)32-2)29-19(16)30-6-9-3-13(24)12(9)7-30/h4-5,8-9,12-13,25H,3,6-7,24H2,1-2H3,(H,27,28,29)
InChIKeyXHEZGMHSZFAXKV-UHFFFAOYSA-N
MW499.60 g/mol
LogP3.47
Rot. Bonds5

About methyl 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-carboxylate

methyl 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-carboxylate (PubChem CID 90066173) has the molecular formula C22H22FN7O2S2 and a molecular weight of 499.60 g/mol. Its IUPAC name is methyl 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-carboxylate.

Molecular Properties

Compound Namemethyl 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-carboxylate
PubChem CID90066173
Molecular FormulaC22H22FN7O2S2
Molecular Weight499.60 g/mol
Exact Mass499.13
IUPAC Namemethyl 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-carboxylate
SMILESCNc1cc(F)cc2c1[nH]c1nc(Sc3nc(C(=O)OC)cs3)nc(N3CC4CC(N)C4C3)c12
InChIInChI=1S/C22H22FN7O2S2/c1-25-14-5-10(23)4-11-16-18(27-17(11)14)28-21(34-22-26-15(8-33-22)20(31)32-2)29-19(16)30-6-9-3-13(24)12(9)7-30/h4-5,8-9,12-13,25H,3,6-7,24H2,1-2H3,(H,27,28,29)
InChIKeyXHEZGMHSZFAXKV-UHFFFAOYSA-N
XLogP3.47
TPSA122.05 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.60
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze methyl 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-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 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-carboxylate?
The IUPAC name of methyl 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-carboxylate (CID 90066173) is methyl 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-carboxylate.
What is the SMILES notation for methyl 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-carboxylate?
The canonical SMILES for methyl 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-carboxylate is CNc1cc(F)cc2c1[nH]c1nc(Sc3nc(C(=O)OC)cs3)nc(N3CC4CC(N)C4C3)c12.
What is the InChIKey of methyl 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-carboxylate?
The InChIKey is XHEZGMHSZFAXKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN7O2S2/c1-25-14-5-10(23)4-11-16-18(27-17(11)14)28-21(34-22-26-15(8-33-22)20(31)32-2)29-19(16)30-6-9-3-13(24)12(9)7-30/h4-5,8-9,12-13,25H,3,6-7,24H2,1-2H3,(H,27,28,29).
What are the key properties of methyl 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-carboxylate?
methyl 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-carboxylate has a molecular weight of 499.60 g/mol, XLogP of 3.47, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 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-carboxylate is sourced from PubChem (CID 90066173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).