(1R)-1-[5-[[6-fluoro-8-(methylamino)-4-morpholin-4-yl-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethanol

C21H22FN7O3 — CID 90066556

IUPAC(1R)-1-[5-[[6-fluoro-8-(methylamino)-4-morpholin-4-yl-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethanol
SMILESCNc1cc(F)cc2c1[nH]c1nc(Oc3cnc([C@@H](C)O)nc3)nc(N3CCOCC3)c12
InChIInChI=1S/C21H22FN7O3/c1-11(30)18-24-9-13(10-25-18)32-21-27-19-16(20(28-21)29-3-5-31-6-4-29)14-7-12(22)8-15(23-2)17(14)26-19/h7-11,23,30H,3-6H2,1-2H3,(H,26,27,28)/t11-/m1/s1
InChIKeyRFOXZSQSUQJDPA-LLVKDONJSA-N
MW439.45 g/mol
LogP2.76
Rot. Bonds5

About (1R)-1-[5-[[6-fluoro-8-(methylamino)-4-morpholin-4-yl-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethanol

(1R)-1-[5-[[6-fluoro-8-(methylamino)-4-morpholin-4-yl-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethanol (PubChem CID 90066556) has the molecular formula C21H22FN7O3 and a molecular weight of 439.45 g/mol. Its IUPAC name is (1R)-1-[5-[[6-fluoro-8-(methylamino)-4-morpholin-4-yl-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethanol.

Molecular Properties

Compound Name(1R)-1-[5-[[6-fluoro-8-(methylamino)-4-morpholin-4-yl-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethanol
PubChem CID90066556
Molecular FormulaC21H22FN7O3
Molecular Weight439.45 g/mol
Exact Mass439.18
IUPAC Name(1R)-1-[5-[[6-fluoro-8-(methylamino)-4-morpholin-4-yl-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethanol
SMILESCNc1cc(F)cc2c1[nH]c1nc(Oc3cnc([C@@H](C)O)nc3)nc(N3CCOCC3)c12
InChIInChI=1S/C21H22FN7O3/c1-11(30)18-24-9-13(10-25-18)32-21-27-19-16(20(28-21)29-3-5-31-6-4-29)14-7-12(22)8-15(23-2)17(14)26-19/h7-11,23,30H,3-6H2,1-2H3,(H,26,27,28)/t11-/m1/s1
InChIKeyRFOXZSQSUQJDPA-LLVKDONJSA-N
XLogP2.76
TPSA121.31 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.45
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (1R)-1-[5-[[6-fluoro-8-(methylamino)-4-morpholin-4-yl-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethanol with MolForge

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Launch Full Analysis

Related Compounds

(1R)-1-[5-[[4-[(2R)-2-amino-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethanol
CID 90066398
(1R)-1-[5-[[4-[(7R)-7-amino-2-azaspiro[3.3]heptan-2-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethanol
CID 90066440
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
6-fluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-4-piperidin-1-yl-9H-pyrimido[4,5-b]indol-8-amine
CID 123305073
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-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
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
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
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-[3-amino-3-(aminomethyl)pyrrolidin-1-yl]-6-fluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine
CID 118346670
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
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

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[5-[[6-fluoro-8-(methylamino)-4-morpholin-4-yl-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethanol?
The IUPAC name of (1R)-1-[5-[[6-fluoro-8-(methylamino)-4-morpholin-4-yl-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethanol (CID 90066556) is (1R)-1-[5-[[6-fluoro-8-(methylamino)-4-morpholin-4-yl-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethanol.
What is the SMILES notation for (1R)-1-[5-[[6-fluoro-8-(methylamino)-4-morpholin-4-yl-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethanol?
The canonical SMILES for (1R)-1-[5-[[6-fluoro-8-(methylamino)-4-morpholin-4-yl-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethanol is CNc1cc(F)cc2c1[nH]c1nc(Oc3cnc([C@@H](C)O)nc3)nc(N3CCOCC3)c12.
What is the InChIKey of (1R)-1-[5-[[6-fluoro-8-(methylamino)-4-morpholin-4-yl-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethanol?
The InChIKey is RFOXZSQSUQJDPA-LLVKDONJSA-N. The full InChI is InChI=1S/C21H22FN7O3/c1-11(30)18-24-9-13(10-25-18)32-21-27-19-16(20(28-21)29-3-5-31-6-4-29)14-7-12(22)8-15(23-2)17(14)26-19/h7-11,23,30H,3-6H2,1-2H3,(H,26,27,28)/t11-/m1/s1.
What are the key properties of (1R)-1-[5-[[6-fluoro-8-(methylamino)-4-morpholin-4-yl-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethanol?
(1R)-1-[5-[[6-fluoro-8-(methylamino)-4-morpholin-4-yl-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethanol has a molecular weight of 439.45 g/mol, XLogP of 2.76, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[5-[[6-fluoro-8-(methylamino)-4-morpholin-4-yl-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethanol is sourced from PubChem (CID 90066556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).