4-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-2-(2-aminopyrimidin-5-yl)oxy-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine

C22H24FN9O — CID 155370962

IUPAC4-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-2-(2-aminopyrimidin-5-yl)oxy-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine
SMILESCNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(N)nc3)nc(N3C4CCC3CC(N)C4)c12
InChIInChI=1S/C22H24FN9O/c1-26-16-5-10(23)4-15-17-19(29-18(15)16)30-22(33-14-8-27-21(25)28-9-14)31-20(17)32-12-2-3-13(32)7-11(24)6-12/h4-5,8-9,11-13,26H,2-3,6-7,24H2,1H3,(H2,25,27,28)(H,29,30,31)
InChIKeyFIAPJPMJEVJGJI-UHFFFAOYSA-N
MW449.49 g/mol
LogP2.91
Rot. Bonds4

About 4-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-2-(2-aminopyrimidin-5-yl)oxy-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine

4-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-2-(2-aminopyrimidin-5-yl)oxy-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine (PubChem CID 155370962) has the molecular formula C22H24FN9O and a molecular weight of 449.49 g/mol. Its IUPAC name is 4-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-2-(2-aminopyrimidin-5-yl)oxy-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine.

Molecular Properties

Compound Name4-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-2-(2-aminopyrimidin-5-yl)oxy-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine
PubChem CID155370962
Molecular FormulaC22H24FN9O
Molecular Weight449.49 g/mol
Exact Mass449.21
IUPAC Name4-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-2-(2-aminopyrimidin-5-yl)oxy-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine
SMILESCNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(N)nc3)nc(N3C4CCC3CC(N)C4)c12
InChIInChI=1S/C22H24FN9O/c1-26-16-5-10(23)4-15-17-19(29-18(15)16)30-22(33-14-8-27-21(25)28-9-14)31-20(17)32-12-2-3-13(32)7-11(24)6-12/h4-5,8-9,11-13,26H,2-3,6-7,24H2,1H3,(H2,25,27,28)(H,29,30,31)
InChIKeyFIAPJPMJEVJGJI-UHFFFAOYSA-N
XLogP2.91
TPSA143.89 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 52.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 4-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-2-(2-aminopyrimidin-5-yl)oxy-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine with MolForge

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Launch Full Analysis

Related Compounds

4-[(3R)-3-amino-6-azaspiro[3.4]octan-6-yl]-6-fluoro-N-methyl-2-[2-(methylamino)pyrimidin-5-yl]oxy-9H-pyrimido[4,5-b]indol-8-amine
CID 90066500
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
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-[(4R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-2-[2-(2-aminopropan-2-yl)pyrimidin-5-yl]oxy-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine
CID 130338790
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
(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
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
[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
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-(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

Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-2-(2-aminopyrimidin-5-yl)oxy-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine?
The IUPAC name of 4-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-2-(2-aminopyrimidin-5-yl)oxy-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine (CID 155370962) is 4-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-2-(2-aminopyrimidin-5-yl)oxy-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine.
What is the SMILES notation for 4-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-2-(2-aminopyrimidin-5-yl)oxy-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine?
The canonical SMILES for 4-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-2-(2-aminopyrimidin-5-yl)oxy-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine is CNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(N)nc3)nc(N3C4CCC3CC(N)C4)c12.
What is the InChIKey of 4-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-2-(2-aminopyrimidin-5-yl)oxy-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine?
The InChIKey is FIAPJPMJEVJGJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN9O/c1-26-16-5-10(23)4-15-17-19(29-18(15)16)30-22(33-14-8-27-21(25)28-9-14)31-20(17)32-12-2-3-13(32)7-11(24)6-12/h4-5,8-9,11-13,26H,2-3,6-7,24H2,1H3,(H2,25,27,28)(H,29,30,31).
What are the key properties of 4-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-2-(2-aminopyrimidin-5-yl)oxy-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine?
4-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-2-(2-aminopyrimidin-5-yl)oxy-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine has a molecular weight of 449.49 g/mol, XLogP of 2.91, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-2-(2-aminopyrimidin-5-yl)oxy-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine is sourced from PubChem (CID 155370962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).