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

C23H25FN8O2 — CID 77447530

IUPAC1-[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
SMILESCNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(C(C)O)nc3)nc(N3CC4CC3CC4N)c12
InChIInChI=1S/C23H25FN8O2/c1-10(33)20-27-7-14(8-28-20)34-23-30-21-18(15-4-12(24)5-17(26-2)19(15)29-21)22(31-23)32-9-11-3-13(32)6-16(11)25/h4-5,7-8,10-11,13,16,26,33H,3,6,9,25H2,1-2H3,(H,29,30,31)
InChIKeyKMYXFVHYYYNLTE-UHFFFAOYSA-N
MW464.51 g/mol
LogP2.85
Rot. Bonds5

About 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

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 (PubChem CID 77447530) has the molecular formula C23H25FN8O2 and a molecular weight of 464.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID77447530
Molecular FormulaC23H25FN8O2
Molecular Weight464.51 g/mol
Exact Mass464.21
IUPAC Name1-[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
SMILESCNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(C(C)O)nc3)nc(N3CC4CC3CC4N)c12
InChIInChI=1S/C23H25FN8O2/c1-10(33)20-27-7-14(8-28-20)34-23-30-21-18(15-4-12(24)5-17(26-2)19(15)29-21)22(31-23)32-9-11-3-13(32)6-16(11)25/h4-5,7-8,10-11,13,16,26,33H,3,6,9,25H2,1-2H3,(H,29,30,31)
InChIKeyKMYXFVHYYYNLTE-UHFFFAOYSA-N
XLogP2.85
TPSA138.10 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.51
LogP ≤ 52.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

6-Fluoro-4-[(3ar,6ar)-Hexahydropyrrolo[3,4-B]pyrrol-5(1h)-Yl]-N-Methyl-2-[(2-Methylpyrimidin-5-Yl)oxy]-9h-Pyrimido[4,5-B]indol-8-Amine
CID 66560858
4-[(1s,5r,6r)-6-Amino-1-Methyl-3-Azabicyclo[3.2.0]hept-3-Yl]-6-Fluoro-N-Methyl-2-[(2-Methylpyrimidin-5-Yl)oxy]-9h-Pyrimido[4,5-B]indol-8-Amine
CID 66561983
BMS-181101 free base
CID 177836
8-(1H-indol-4-yl)-2,6-bis((3R)-3-methylmorpholin-4-yl)-7H-purine
CID 60148794
8-(1H-indol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]-2-[(3S)-3-methylmorpholin-4-yl]-9H-purine
CID 60148924
4-[(1S,6R)-6-amino-1-methyl-3-azabicyclo[3.2.0]heptan-3-yl]-6-fluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine
CID 118708436
(3S)-4-[8-(1H-indol-6-yl)-2-[(3S)-3-methylmorpholin-4-yl]-7H-purin-6-yl]-3-methylmorpholine
CID 60148793
(3R)-4-[8-(1H-indol-4-yl)-2-morpholin-4-yl-7H-purin-6-yl]-3-methylmorpholine
CID 60148817
(3S)-4-[8-(1H-indol-4-yl)-2-[(3S)-3-methylmorpholin-4-yl]-7H-purin-6-yl]-3-methylmorpholine
CID 60148819
(3S)-4-[8-(1H-indol-4-yl)-2-morpholin-4-yl-7H-purin-6-yl]-3-methylmorpholine
CID 60148840
4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)-6-fluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine
CID 77142388
N-[5-(1-ethylpiperidin-4-yl)oxypyrazin-2-yl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-amine
CID 122667387

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(C(C)O)nc3)nc(N3CC4CC3CC4N)c12.
What is the InChIKey of 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?
The InChIKey is KMYXFVHYYYNLTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN8O2/c1-10(33)20-27-7-14(8-28-20)34-23-30-21-18(15-4-12(24)5-17(26-2)19(15)29-21)22(31-23)32-9-11-3-13(32)6-16(11)25/h4-5,7-8,10-11,13,16,26,33H,3,6,9,25H2,1-2H3,(H,29,30,31).
What are the key properties of 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?
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 has a molecular weight of 464.51 g/mol, XLogP of 2.85, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 77447530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).