[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

C22H23FN8O2 — CID 155370759

IUPAC[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
SMILESCNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(CO)nc3)nc(N3CC4CC(N)C4C3)c12
InChIInChI=1S/C22H23FN8O2/c1-25-16-4-11(23)3-13-18-20(28-19(13)16)29-22(33-12-5-26-17(9-32)27-6-12)30-21(18)31-7-10-2-15(24)14(10)8-31/h3-6,10,14-15,25,32H,2,7-9,24H2,1H3,(H,28,29,30)
InChIKeyAKTUBNDRDQVMTC-UHFFFAOYSA-N
MW450.48 g/mol
LogP2.15
Rot. Bonds5

About [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

[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 (PubChem CID 155370759) has the molecular formula C22H23FN8O2 and a molecular weight of 450.48 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID155370759
Molecular FormulaC22H23FN8O2
Molecular Weight450.48 g/mol
Exact Mass450.19
IUPAC Name[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
SMILESCNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(CO)nc3)nc(N3CC4CC(N)C4C3)c12
InChIInChI=1S/C22H23FN8O2/c1-25-16-4-11(23)3-13-18-20(28-19(13)16)29-22(33-12-5-26-17(9-32)27-6-12)30-21(18)31-7-10-2-15(24)14(10)8-31/h3-6,10,14-15,25,32H,2,7-9,24H2,1H3,(H,28,29,30)
InChIKeyAKTUBNDRDQVMTC-UHFFFAOYSA-N
XLogP2.15
TPSA138.10 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.48
LogP ≤ 52.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze [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 with MolForge

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Launch Full Analysis

Related Compounds

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
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
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
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
[5-[[4-[(5S)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]-2-pyridinyl]methanol
CID 155370981
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
1-[5-[[4-[(4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethanol
CID 118346622
1-[5-[[4-(5-amino-6-methyl-2-azabicyclo[2.2.1]heptan-2-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethanol
CID 123946869
1-[5-[[4-(5-amino-2-azabicyclo[2.2.1]heptan-2-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethanol
CID 77447530
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
5-[[4-[(3aR,4R,6aS)-4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]-1,3-benzothiazol-2-amine
CID 155370959
4-[(7R)-7-amino-5-azaspiro[2.4]heptan-5-yl]-2-[2-(dimethylamino)pyrimidin-5-yl]oxy-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine
CID 155371004

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(CO)nc3)nc(N3CC4CC(N)C4C3)c12.
What is the InChIKey of [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?
The InChIKey is AKTUBNDRDQVMTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN8O2/c1-25-16-4-11(23)3-13-18-20(28-19(13)16)29-22(33-12-5-26-17(9-32)27-6-12)30-21(18)31-7-10-2-15(24)14(10)8-31/h3-6,10,14-15,25,32H,2,7-9,24H2,1H3,(H,28,29,30).
What are the key properties of [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?
[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 has a molecular weight of 450.48 g/mol, XLogP of 2.15, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 155370759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).