3-(8-methoxy-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-9H-pyrimido[4,5-b]indol-4-yl)-3-azabicyclo[3.1.0]hexan-6-amine

C23H20N8OS — CID 152890402

IUPAC3-(8-methoxy-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-9H-pyrimido[4,5-b]indol-4-yl)-3-azabicyclo[3.1.0]hexan-6-amine
SMILESCOc1cccc2c1[nH]c1nc(Sc3cnc4nccnc4c3)nc(N3CC4C(N)C4C3)c12
InChIInChI=1S/C23H20N8OS/c1-32-16-4-2-3-12-17-21(28-19(12)16)29-23(30-22(17)31-9-13-14(10-31)18(13)24)33-11-7-15-20(27-8-11)26-6-5-25-15/h2-8,13-14,18H,9-10,24H2,1H3,(H,28,29,30)
InChIKeyUDIMGFLNFKJPDH-UHFFFAOYSA-N
MW456.54 g/mol
LogP3.00
Rot. Bonds4

About 3-(8-methoxy-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-9H-pyrimido[4,5-b]indol-4-yl)-3-azabicyclo[3.1.0]hexan-6-amine

3-(8-methoxy-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-9H-pyrimido[4,5-b]indol-4-yl)-3-azabicyclo[3.1.0]hexan-6-amine (PubChem CID 152890402) has the molecular formula C23H20N8OS and a molecular weight of 456.54 g/mol. Its IUPAC name is 3-(8-methoxy-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-9H-pyrimido[4,5-b]indol-4-yl)-3-azabicyclo[3.1.0]hexan-6-amine.

Molecular Properties

Compound Name3-(8-methoxy-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-9H-pyrimido[4,5-b]indol-4-yl)-3-azabicyclo[3.1.0]hexan-6-amine
PubChem CID152890402
Molecular FormulaC23H20N8OS
Molecular Weight456.54 g/mol
Exact Mass456.15
IUPAC Name3-(8-methoxy-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-9H-pyrimido[4,5-b]indol-4-yl)-3-azabicyclo[3.1.0]hexan-6-amine
SMILESCOc1cccc2c1[nH]c1nc(Sc3cnc4nccnc4c3)nc(N3CC4C(N)C4C3)c12
InChIInChI=1S/C23H20N8OS/c1-32-16-4-2-3-12-17-21(28-19(12)16)29-23(30-22(17)31-9-13-14(10-31)18(13)24)33-11-7-15-20(27-8-11)26-6-5-25-15/h2-8,13-14,18H,9-10,24H2,1H3,(H,28,29,30)
InChIKeyUDIMGFLNFKJPDH-UHFFFAOYSA-N
XLogP3.00
TPSA118.73 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-(8-methoxy-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-9H-pyrimido[4,5-b]indol-4-yl)-3-azabicyclo[3.1.0]hexan-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(8-methoxy-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-9H-pyrimido[4,5-b]indol-4-yl)-3-azabicyclo[3.1.0]hexan-6-amine?
The IUPAC name of 3-(8-methoxy-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-9H-pyrimido[4,5-b]indol-4-yl)-3-azabicyclo[3.1.0]hexan-6-amine (CID 152890402) is 3-(8-methoxy-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-9H-pyrimido[4,5-b]indol-4-yl)-3-azabicyclo[3.1.0]hexan-6-amine.
What is the SMILES notation for 3-(8-methoxy-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-9H-pyrimido[4,5-b]indol-4-yl)-3-azabicyclo[3.1.0]hexan-6-amine?
The canonical SMILES for 3-(8-methoxy-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-9H-pyrimido[4,5-b]indol-4-yl)-3-azabicyclo[3.1.0]hexan-6-amine is COc1cccc2c1[nH]c1nc(Sc3cnc4nccnc4c3)nc(N3CC4C(N)C4C3)c12.
What is the InChIKey of 3-(8-methoxy-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-9H-pyrimido[4,5-b]indol-4-yl)-3-azabicyclo[3.1.0]hexan-6-amine?
The InChIKey is UDIMGFLNFKJPDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N8OS/c1-32-16-4-2-3-12-17-21(28-19(12)16)29-23(30-22(17)31-9-13-14(10-31)18(13)24)33-11-7-15-20(27-8-11)26-6-5-25-15/h2-8,13-14,18H,9-10,24H2,1H3,(H,28,29,30).
What are the key properties of 3-(8-methoxy-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-9H-pyrimido[4,5-b]indol-4-yl)-3-azabicyclo[3.1.0]hexan-6-amine?
3-(8-methoxy-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-9H-pyrimido[4,5-b]indol-4-yl)-3-azabicyclo[3.1.0]hexan-6-amine has a molecular weight of 456.54 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-methoxy-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-9H-pyrimido[4,5-b]indol-4-yl)-3-azabicyclo[3.1.0]hexan-6-amine is sourced from PubChem (CID 152890402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).