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

C25H23FN8O — CID 123304308

IUPAC6-fluoro-N-methyl-4-[6-(methylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-2-(1,5-naphthyridin-3-yloxy)-9H-pyrimido[4,5-b]indol-8-amine
SMILESCNc1cc(F)cc2c1[nH]c1nc(Oc3cnc4cccnc4c3)nc(N3CC4C(C3)C4NC)c12
InChIInChI=1S/C25H23FN8O/c1-27-19-7-12(26)6-14-20-23(31-22(14)19)32-25(33-24(20)34-10-15-16(11-34)21(15)28-2)35-13-8-18-17(30-9-13)4-3-5-29-18/h3-9,15-16,21,27-28H,10-11H2,1-2H3,(H,31,32,33)
InChIKeyNMSYXSFIDRFSGN-UHFFFAOYSA-N
MW470.51 g/mol
LogP3.68
Rot. Bonds5

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

6-fluoro-N-methyl-4-[6-(methylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-2-(1,5-naphthyridin-3-yloxy)-9H-pyrimido[4,5-b]indol-8-amine (PubChem CID 123304308) has the molecular formula C25H23FN8O and a molecular weight of 470.51 g/mol. Its IUPAC name is 6-fluoro-N-methyl-4-[6-(methylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-2-(1,5-naphthyridin-3-yloxy)-9H-pyrimido[4,5-b]indol-8-amine.

Molecular Properties

Compound Name6-fluoro-N-methyl-4-[6-(methylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-2-(1,5-naphthyridin-3-yloxy)-9H-pyrimido[4,5-b]indol-8-amine
PubChem CID123304308
Molecular FormulaC25H23FN8O
Molecular Weight470.51 g/mol
Exact Mass470.20
IUPAC Name6-fluoro-N-methyl-4-[6-(methylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-2-(1,5-naphthyridin-3-yloxy)-9H-pyrimido[4,5-b]indol-8-amine
SMILESCNc1cc(F)cc2c1[nH]c1nc(Oc3cnc4cccnc4c3)nc(N3CC4C(C3)C4NC)c12
InChIInChI=1S/C25H23FN8O/c1-27-19-7-12(26)6-14-20-23(31-22(14)19)32-25(33-24(20)34-10-15-16(11-34)21(15)28-2)35-13-8-18-17(30-9-13)4-3-5-29-18/h3-9,15-16,21,27-28H,10-11H2,1-2H3,(H,31,32,33)
InChIKeyNMSYXSFIDRFSGN-UHFFFAOYSA-N
XLogP3.68
TPSA103.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.51
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 6-fluoro-N-methyl-4-[6-(methylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-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 6-fluoro-N-methyl-4-[6-(methylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-2-(1,5-naphthyridin-3-yloxy)-9H-pyrimido[4,5-b]indol-8-amine?
The IUPAC name of 6-fluoro-N-methyl-4-[6-(methylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-2-(1,5-naphthyridin-3-yloxy)-9H-pyrimido[4,5-b]indol-8-amine (CID 123304308) is 6-fluoro-N-methyl-4-[6-(methylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-2-(1,5-naphthyridin-3-yloxy)-9H-pyrimido[4,5-b]indol-8-amine.
What is the SMILES notation for 6-fluoro-N-methyl-4-[6-(methylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-2-(1,5-naphthyridin-3-yloxy)-9H-pyrimido[4,5-b]indol-8-amine?
The canonical SMILES for 6-fluoro-N-methyl-4-[6-(methylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-2-(1,5-naphthyridin-3-yloxy)-9H-pyrimido[4,5-b]indol-8-amine is CNc1cc(F)cc2c1[nH]c1nc(Oc3cnc4cccnc4c3)nc(N3CC4C(C3)C4NC)c12.
What is the InChIKey of 6-fluoro-N-methyl-4-[6-(methylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-2-(1,5-naphthyridin-3-yloxy)-9H-pyrimido[4,5-b]indol-8-amine?
The InChIKey is NMSYXSFIDRFSGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN8O/c1-27-19-7-12(26)6-14-20-23(31-22(14)19)32-25(33-24(20)34-10-15-16(11-34)21(15)28-2)35-13-8-18-17(30-9-13)4-3-5-29-18/h3-9,15-16,21,27-28H,10-11H2,1-2H3,(H,31,32,33).
What are the key properties of 6-fluoro-N-methyl-4-[6-(methylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-2-(1,5-naphthyridin-3-yloxy)-9H-pyrimido[4,5-b]indol-8-amine?
6-fluoro-N-methyl-4-[6-(methylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-2-(1,5-naphthyridin-3-yloxy)-9H-pyrimido[4,5-b]indol-8-amine has a molecular weight of 470.51 g/mol, XLogP of 3.68, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-N-methyl-4-[6-(methylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-2-(1,5-naphthyridin-3-yloxy)-9H-pyrimido[4,5-b]indol-8-amine is sourced from PubChem (CID 123304308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).