3-[8-ethyl-6-fluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-3-azabicyclo[3.2.0]heptan-6-ol

C23H23FN6O2 — CID 157218250

IUPAC3-[8-ethyl-6-fluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-3-azabicyclo[3.2.0]heptan-6-ol
SMILESCCc1cc(F)cc2c1[nH]c1nc(Oc3cnc(C)nc3)nc(N3CC4CC(O)C4C3)c12
InChIInChI=1S/C23H23FN6O2/c1-3-12-4-14(24)6-16-19-21(27-20(12)16)28-23(32-15-7-25-11(2)26-8-15)29-22(19)30-9-13-5-18(31)17(13)10-30/h4,6-8,13,17-18,31H,3,5,9-10H2,1-2H3,(H,27,28,29)
InChIKeyJPNIMXBKGLKSPF-UHFFFAOYSA-N
MW434.48 g/mol
LogP3.52
Rot. Bonds4

About 3-[8-ethyl-6-fluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-3-azabicyclo[3.2.0]heptan-6-ol

3-[8-ethyl-6-fluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-3-azabicyclo[3.2.0]heptan-6-ol (PubChem CID 157218250) has the molecular formula C23H23FN6O2 and a molecular weight of 434.48 g/mol. Its IUPAC name is 3-[8-ethyl-6-fluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-3-azabicyclo[3.2.0]heptan-6-ol.

Molecular Properties

Compound Name3-[8-ethyl-6-fluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-3-azabicyclo[3.2.0]heptan-6-ol
PubChem CID157218250
Molecular FormulaC23H23FN6O2
Molecular Weight434.48 g/mol
Exact Mass434.19
IUPAC Name3-[8-ethyl-6-fluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-3-azabicyclo[3.2.0]heptan-6-ol
SMILESCCc1cc(F)cc2c1[nH]c1nc(Oc3cnc(C)nc3)nc(N3CC4CC(O)C4C3)c12
InChIInChI=1S/C23H23FN6O2/c1-3-12-4-14(24)6-16-19-21(27-20(12)16)28-23(32-15-7-25-11(2)26-8-15)29-22(19)30-9-13-5-18(31)17(13)10-30/h4,6-8,13,17-18,31H,3,5,9-10H2,1-2H3,(H,27,28,29)
InChIKeyJPNIMXBKGLKSPF-UHFFFAOYSA-N
XLogP3.52
TPSA100.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[8-ethyl-6-fluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-3-azabicyclo[3.2.0]heptan-6-ol with MolForge

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Related Compounds

3-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-3-azabicyclo[3.2.0]heptan-6-ol
CID 122450726
[5-[[4-(6-amino-3-azabicyclo[3.2.0]heptan-3-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]methanol
CID 155370759
4-(6-amino-3-azabicyclo[3.2.0]heptan-3-yl)-6-fluoro-N-methyl-2-[2-(methylamino)pyrimidin-5-yl]oxy-9H-pyrimido[4,5-b]indol-8-amine
CID 155370937
tert-butyl N-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)-6-fluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate
CID 77475050
6-fluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-4-piperidin-1-yl-9H-pyrimido[4,5-b]indol-8-amine
CID 123305073
N-[5-[6-fluoro-8-[methyl(propanoyl)amino]-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-5-azaspiro[2.4]heptan-7-yl]propanamide
CID 130337294
1-[5-[[4-[(6R)-6-amino-3-azabicyclo[3.2.0]heptan-3-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]-3-chloro-2-pyridinyl]ethanol
CID 90066430
4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-2-(2-tert-butylpyrimidin-5-yl)oxy-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine
CID 149323476
4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-6-(trifluoromethyl)-9H-pyrimido[4,5-b]indol-8-amine
CID 155370727
[[4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-methylcarbamoyl]oxymethyl 2-(dimethylamino)acetate
CID 90066506
2-amino-N-[4-[(7R)-7-(3-amino-2-oxopropyl)-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylacetamide
CID 159912740
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

Frequently Asked Questions

What is the IUPAC name of 3-[8-ethyl-6-fluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-3-azabicyclo[3.2.0]heptan-6-ol?
The IUPAC name of 3-[8-ethyl-6-fluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-3-azabicyclo[3.2.0]heptan-6-ol (CID 157218250) is 3-[8-ethyl-6-fluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-3-azabicyclo[3.2.0]heptan-6-ol.
What is the SMILES notation for 3-[8-ethyl-6-fluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-3-azabicyclo[3.2.0]heptan-6-ol?
The canonical SMILES for 3-[8-ethyl-6-fluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-3-azabicyclo[3.2.0]heptan-6-ol is CCc1cc(F)cc2c1[nH]c1nc(Oc3cnc(C)nc3)nc(N3CC4CC(O)C4C3)c12.
What is the InChIKey of 3-[8-ethyl-6-fluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-3-azabicyclo[3.2.0]heptan-6-ol?
The InChIKey is JPNIMXBKGLKSPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN6O2/c1-3-12-4-14(24)6-16-19-21(27-20(12)16)28-23(32-15-7-25-11(2)26-8-15)29-22(19)30-9-13-5-18(31)17(13)10-30/h4,6-8,13,17-18,31H,3,5,9-10H2,1-2H3,(H,27,28,29).
What are the key properties of 3-[8-ethyl-6-fluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-3-azabicyclo[3.2.0]heptan-6-ol?
3-[8-ethyl-6-fluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-3-azabicyclo[3.2.0]heptan-6-ol has a molecular weight of 434.48 g/mol, XLogP of 3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-ethyl-6-fluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-3-azabicyclo[3.2.0]heptan-6-ol is sourced from PubChem (CID 157218250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).