4-(3-azabicyclo[3.1.0]hexan-3-yl)-6-fluoro-N-methyl-2-(1,5-naphthyridin-3-yloxy)-9H-pyrimido[4,5-b]indol-8-amine

C24H20FN7O — CID 123957304

IUPAC4-(3-azabicyclo[3.1.0]hexan-3-yl)-6-fluoro-N-methyl-2-(1,5-naphthyridin-3-yloxy)-9H-pyrimido[4,5-b]indol-8-amine
SMILESCNc1cc(F)cc2c1[nH]c1nc(Oc3cnc4cccnc4c3)nc(N3CC4CC4C3)c12
InChIInChI=1S/C24H20FN7O/c1-26-19-7-14(25)6-16-20-22(29-21(16)19)30-24(31-23(20)32-10-12-5-13(12)11-32)33-15-8-18-17(28-9-15)3-2-4-27-18/h2-4,6-9,12-13,26H,5,10-11H2,1H3,(H,29,30,31)
InChIKeyNZCVNQVCDPLFND-UHFFFAOYSA-N
MW441.47 g/mol
LogP4.48
Rot. Bonds4

About 4-(3-azabicyclo[3.1.0]hexan-3-yl)-6-fluoro-N-methyl-2-(1,5-naphthyridin-3-yloxy)-9H-pyrimido[4,5-b]indol-8-amine

4-(3-azabicyclo[3.1.0]hexan-3-yl)-6-fluoro-N-methyl-2-(1,5-naphthyridin-3-yloxy)-9H-pyrimido[4,5-b]indol-8-amine (PubChem CID 123957304) has the molecular formula C24H20FN7O and a molecular weight of 441.47 g/mol. Its IUPAC name is 4-(3-azabicyclo[3.1.0]hexan-3-yl)-6-fluoro-N-methyl-2-(1,5-naphthyridin-3-yloxy)-9H-pyrimido[4,5-b]indol-8-amine.

Molecular Properties

Compound Name4-(3-azabicyclo[3.1.0]hexan-3-yl)-6-fluoro-N-methyl-2-(1,5-naphthyridin-3-yloxy)-9H-pyrimido[4,5-b]indol-8-amine
PubChem CID123957304
Molecular FormulaC24H20FN7O
Molecular Weight441.47 g/mol
Exact Mass441.17
IUPAC Name4-(3-azabicyclo[3.1.0]hexan-3-yl)-6-fluoro-N-methyl-2-(1,5-naphthyridin-3-yloxy)-9H-pyrimido[4,5-b]indol-8-amine
SMILESCNc1cc(F)cc2c1[nH]c1nc(Oc3cnc4cccnc4c3)nc(N3CC4CC4C3)c12
InChIInChI=1S/C24H20FN7O/c1-26-19-7-14(25)6-16-20-22(29-21(16)19)30-24(31-23(20)32-10-12-5-13(12)11-32)33-15-8-18-17(28-9-15)3-2-4-27-18/h2-4,6-9,12-13,26H,5,10-11H2,1H3,(H,29,30,31)
InChIKeyNZCVNQVCDPLFND-UHFFFAOYSA-N
XLogP4.48
TPSA91.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.47
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-(3-azabicyclo[3.1.0]hexan-3-yl)-6-fluoro-N-methyl-2-(1,5-naphthyridin-3-yloxy)-9H-pyrimido[4,5-b]indol-8-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(3-azabicyclo[3.1.0]hexan-3-yl)-6-fluoro-N-methyl-2-(1,5-naphthyridin-3-yloxy)-9H-pyrimido[4,5-b]indol-8-amine?
The IUPAC name of 4-(3-azabicyclo[3.1.0]hexan-3-yl)-6-fluoro-N-methyl-2-(1,5-naphthyridin-3-yloxy)-9H-pyrimido[4,5-b]indol-8-amine (CID 123957304) is 4-(3-azabicyclo[3.1.0]hexan-3-yl)-6-fluoro-N-methyl-2-(1,5-naphthyridin-3-yloxy)-9H-pyrimido[4,5-b]indol-8-amine.
What is the SMILES notation for 4-(3-azabicyclo[3.1.0]hexan-3-yl)-6-fluoro-N-methyl-2-(1,5-naphthyridin-3-yloxy)-9H-pyrimido[4,5-b]indol-8-amine?
The canonical SMILES for 4-(3-azabicyclo[3.1.0]hexan-3-yl)-6-fluoro-N-methyl-2-(1,5-naphthyridin-3-yloxy)-9H-pyrimido[4,5-b]indol-8-amine is CNc1cc(F)cc2c1[nH]c1nc(Oc3cnc4cccnc4c3)nc(N3CC4CC4C3)c12.
What is the InChIKey of 4-(3-azabicyclo[3.1.0]hexan-3-yl)-6-fluoro-N-methyl-2-(1,5-naphthyridin-3-yloxy)-9H-pyrimido[4,5-b]indol-8-amine?
The InChIKey is NZCVNQVCDPLFND-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN7O/c1-26-19-7-14(25)6-16-20-22(29-21(16)19)30-24(31-23(20)32-10-12-5-13(12)11-32)33-15-8-18-17(28-9-15)3-2-4-27-18/h2-4,6-9,12-13,26H,5,10-11H2,1H3,(H,29,30,31).
What are the key properties of 4-(3-azabicyclo[3.1.0]hexan-3-yl)-6-fluoro-N-methyl-2-(1,5-naphthyridin-3-yloxy)-9H-pyrimido[4,5-b]indol-8-amine?
4-(3-azabicyclo[3.1.0]hexan-3-yl)-6-fluoro-N-methyl-2-(1,5-naphthyridin-3-yloxy)-9H-pyrimido[4,5-b]indol-8-amine has a molecular weight of 441.47 g/mol, XLogP of 4.48, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-azabicyclo[3.1.0]hexan-3-yl)-6-fluoro-N-methyl-2-(1,5-naphthyridin-3-yloxy)-9H-pyrimido[4,5-b]indol-8-amine is sourced from PubChem (CID 123957304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).