4-(2,6-diazaspiro[3.4]octan-6-yl)-2-[(5-fluoro-3-pyridinyl)oxy]-N-methyl-9H-pyrimido[4,5-b]indol-8-amine

C22H22FN7O — CID 147997118

IUPAC4-(2,6-diazaspiro[3.4]octan-6-yl)-2-[(5-fluoro-3-pyridinyl)oxy]-N-methyl-9H-pyrimido[4,5-b]indol-8-amine
SMILESCNc1cccc2c1[nH]c1nc(Oc3cncc(F)c3)nc(N3CCC4(CNC4)C3)c12
InChIInChI=1S/C22H22FN7O/c1-24-16-4-2-3-15-17-19(27-18(15)16)28-21(31-14-7-13(23)8-25-9-14)29-20(17)30-6-5-22(12-30)10-26-11-22/h2-4,7-9,24,26H,5-6,10-12H2,1H3,(H,27,28,29)
InChIKeyIWFQIYOYDBUVCU-UHFFFAOYSA-N
MW419.46 g/mol
LogP3.28
Rot. Bonds4

About 4-(2,6-diazaspiro[3.4]octan-6-yl)-2-[(5-fluoro-3-pyridinyl)oxy]-N-methyl-9H-pyrimido[4,5-b]indol-8-amine

4-(2,6-diazaspiro[3.4]octan-6-yl)-2-[(5-fluoro-3-pyridinyl)oxy]-N-methyl-9H-pyrimido[4,5-b]indol-8-amine (PubChem CID 147997118) has the molecular formula C22H22FN7O and a molecular weight of 419.46 g/mol. Its IUPAC name is 4-(2,6-diazaspiro[3.4]octan-6-yl)-2-[(5-fluoro-3-pyridinyl)oxy]-N-methyl-9H-pyrimido[4,5-b]indol-8-amine.

Molecular Properties

Compound Name4-(2,6-diazaspiro[3.4]octan-6-yl)-2-[(5-fluoro-3-pyridinyl)oxy]-N-methyl-9H-pyrimido[4,5-b]indol-8-amine
PubChem CID147997118
Molecular FormulaC22H22FN7O
Molecular Weight419.46 g/mol
Exact Mass419.19
IUPAC Name4-(2,6-diazaspiro[3.4]octan-6-yl)-2-[(5-fluoro-3-pyridinyl)oxy]-N-methyl-9H-pyrimido[4,5-b]indol-8-amine
SMILESCNc1cccc2c1[nH]c1nc(Oc3cncc(F)c3)nc(N3CCC4(CNC4)C3)c12
InChIInChI=1S/C22H22FN7O/c1-24-16-4-2-3-15-17-19(27-18(15)16)28-21(31-14-7-13(23)8-25-9-14)29-20(17)30-6-5-22(12-30)10-26-11-22/h2-4,7-9,24,26H,5-6,10-12H2,1H3,(H,27,28,29)
InChIKeyIWFQIYOYDBUVCU-UHFFFAOYSA-N
XLogP3.28
TPSA90.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-(2,6-diazaspiro[3.4]octan-6-yl)-2-[(5-fluoro-3-pyridinyl)oxy]-N-methyl-9H-pyrimido[4,5-b]indol-8-amine with MolForge

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Launch Full Analysis

Related Compounds

5-[[4-[(3R)-3-aminopyrrolidin-1-yl]-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyridine-3-carbonitrile
CID 148664444
4-[(3R)-3-aminopyrrolidin-1-yl]-N-methyl-2-pyrimidin-5-yloxy-9H-pyrimido[4,5-b]indol-8-amine
CID 66549094
3-(7-amino-5-azaspiro[2.4]heptan-5-yl)-5-[(5-fluoro-3-pyridinyl)oxy]-N-methyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-10-amine
CID 66550903
4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-2-[(5-fluoro-3-pyridinyl)oxy]-N-methyl-9H-pyrimido[4,5-b]indol-8-amine
CID 155370943
4-[(7R)-7-(cyclopropylmethylamino)-5-azaspiro[2.4]heptan-5-yl]-N-methyl-2-pyrimidin-5-yloxy-9H-pyrimido[4,5-b]indol-8-amine
CID 149183344
3-[6-fluoro-8-(methylamino)-2-pyrimidin-5-yloxy-9H-pyrimido[4,5-b]indol-4-yl]-3-azabicyclo[3.1.0]hexane-1,6-diamine
CID 155370996
4-[(7R)-7-amino-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-N-methyl-2-[(5-methylsulfanyl-3-pyridinyl)oxy]-9H-pyrimido[4,5-b]indol-8-amine
CID 155370776
4-[(3S,4E)-3-amino-4-methoxyiminopyrrolidin-1-yl]-N-methyl-2-pyrimidin-5-yloxy-9H-pyrimido[4,5-b]indol-8-amine
CID 155370751
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-[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
(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-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-6-fluoro-N-methyl-2-[(5-methylsulfinyl-3-pyridinyl)oxy]-9H-pyrimido[4,5-b]indol-8-amine
CID 155371018

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-diazaspiro[3.4]octan-6-yl)-2-[(5-fluoro-3-pyridinyl)oxy]-N-methyl-9H-pyrimido[4,5-b]indol-8-amine?
The IUPAC name of 4-(2,6-diazaspiro[3.4]octan-6-yl)-2-[(5-fluoro-3-pyridinyl)oxy]-N-methyl-9H-pyrimido[4,5-b]indol-8-amine (CID 147997118) is 4-(2,6-diazaspiro[3.4]octan-6-yl)-2-[(5-fluoro-3-pyridinyl)oxy]-N-methyl-9H-pyrimido[4,5-b]indol-8-amine.
What is the SMILES notation for 4-(2,6-diazaspiro[3.4]octan-6-yl)-2-[(5-fluoro-3-pyridinyl)oxy]-N-methyl-9H-pyrimido[4,5-b]indol-8-amine?
The canonical SMILES for 4-(2,6-diazaspiro[3.4]octan-6-yl)-2-[(5-fluoro-3-pyridinyl)oxy]-N-methyl-9H-pyrimido[4,5-b]indol-8-amine is CNc1cccc2c1[nH]c1nc(Oc3cncc(F)c3)nc(N3CCC4(CNC4)C3)c12.
What is the InChIKey of 4-(2,6-diazaspiro[3.4]octan-6-yl)-2-[(5-fluoro-3-pyridinyl)oxy]-N-methyl-9H-pyrimido[4,5-b]indol-8-amine?
The InChIKey is IWFQIYOYDBUVCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN7O/c1-24-16-4-2-3-15-17-19(27-18(15)16)28-21(31-14-7-13(23)8-25-9-14)29-20(17)30-6-5-22(12-30)10-26-11-22/h2-4,7-9,24,26H,5-6,10-12H2,1H3,(H,27,28,29).
What are the key properties of 4-(2,6-diazaspiro[3.4]octan-6-yl)-2-[(5-fluoro-3-pyridinyl)oxy]-N-methyl-9H-pyrimido[4,5-b]indol-8-amine?
4-(2,6-diazaspiro[3.4]octan-6-yl)-2-[(5-fluoro-3-pyridinyl)oxy]-N-methyl-9H-pyrimido[4,5-b]indol-8-amine has a molecular weight of 419.46 g/mol, XLogP of 3.28, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-diazaspiro[3.4]octan-6-yl)-2-[(5-fluoro-3-pyridinyl)oxy]-N-methyl-9H-pyrimido[4,5-b]indol-8-amine is sourced from PubChem (CID 147997118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).