5-[[4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyridine-3-carbonitrile

C22H19FN8O — CID 66549285

IUPAC5-[[4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyridine-3-carbonitrile
SMILESCNc1cc(F)cc2c1[nH]c1nc(Oc3cncc(C#N)c3)nc(N3CC4C(N)C4C3)c12
InChIInChI=1S/C22H19FN8O/c1-26-16-4-11(23)3-13-17-20(28-19(13)16)29-22(32-12-2-10(5-24)6-27-7-12)30-21(17)31-8-14-15(9-31)18(14)25/h2-4,6-7,14-15,18,26H,8-9,25H2,1H3,(H,28,29,30)
InChIKeyWSTWFNPWTJRKRM-UHFFFAOYSA-N
MW430.45 g/mol
LogP2.74
Rot. Bonds4

About 5-[[4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyridine-3-carbonitrile

5-[[4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyridine-3-carbonitrile (PubChem CID 66549285) has the molecular formula C22H19FN8O and a molecular weight of 430.45 g/mol. Its IUPAC name is 5-[[4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[[4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyridine-3-carbonitrile
PubChem CID66549285
Molecular FormulaC22H19FN8O
Molecular Weight430.45 g/mol
Exact Mass430.17
IUPAC Name5-[[4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyridine-3-carbonitrile
SMILESCNc1cc(F)cc2c1[nH]c1nc(Oc3cncc(C#N)c3)nc(N3CC4C(N)C4C3)c12
InChIInChI=1S/C22H19FN8O/c1-26-16-4-11(23)3-13-17-20(28-19(13)16)29-22(32-12-2-10(5-24)6-27-7-12)30-21(17)31-8-14-15(9-31)18(14)25/h2-4,6-7,14-15,18,26H,8-9,25H2,1H3,(H,28,29,30)
InChIKeyWSTWFNPWTJRKRM-UHFFFAOYSA-N
XLogP2.74
TPSA128.77 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.45
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 5-[[4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyridine-3-carbonitrile?
The IUPAC name of 5-[[4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyridine-3-carbonitrile (CID 66549285) is 5-[[4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[[4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyridine-3-carbonitrile?
The canonical SMILES for 5-[[4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyridine-3-carbonitrile is CNc1cc(F)cc2c1[nH]c1nc(Oc3cncc(C#N)c3)nc(N3CC4C(N)C4C3)c12.
What is the InChIKey of 5-[[4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyridine-3-carbonitrile?
The InChIKey is WSTWFNPWTJRKRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN8O/c1-26-16-4-11(23)3-13-17-20(28-19(13)16)29-22(32-12-2-10(5-24)6-27-7-12)30-21(17)31-8-14-15(9-31)18(14)25/h2-4,6-7,14-15,18,26H,8-9,25H2,1H3,(H,28,29,30).
What are the key properties of 5-[[4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyridine-3-carbonitrile?
5-[[4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyridine-3-carbonitrile has a molecular weight of 430.45 g/mol, XLogP of 2.74, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyridine-3-carbonitrile is sourced from PubChem (CID 66549285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).