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

C21H21FN8O — CID 66550903

IUPAC3-(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
SMILESCNc1nccc2c1[nH]c1nc(Oc3cncc(F)c3)nc(N3CC(N)C4(CC4)C3)c12
InChIInChI=1S/C21H21FN8O/c1-24-18-16-13(2-5-26-18)15-17(27-16)28-20(31-12-6-11(22)7-25-8-12)29-19(15)30-9-14(23)21(10-30)3-4-21/h2,5-8,14H,3-4,9-10,23H2,1H3,(H,24,26)(H,27,28,29)
InChIKeyUMMQQHXUHFPGQQ-UHFFFAOYSA-N
MW420.45 g/mol
LogP2.80
Rot. Bonds4

About 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

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 (PubChem CID 66550903) has the molecular formula C21H21FN8O and a molecular weight of 420.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID66550903
Molecular FormulaC21H21FN8O
Molecular Weight420.45 g/mol
Exact Mass420.18
IUPAC Name3-(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
SMILESCNc1nccc2c1[nH]c1nc(Oc3cncc(F)c3)nc(N3CC(N)C4(CC4)C3)c12
InChIInChI=1S/C21H21FN8O/c1-24-18-16-13(2-5-26-18)15-17(27-16)28-20(31-12-6-11(22)7-25-8-12)29-19(15)30-9-14(23)21(10-30)3-4-21/h2,5-8,14H,3-4,9-10,23H2,1H3,(H,24,26)(H,27,28,29)
InChIKeyUMMQQHXUHFPGQQ-UHFFFAOYSA-N
XLogP2.80
TPSA117.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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-(7-amino-5-azaspiro[2.4]heptan-5-yl)-6-fluoro-N-methyl-2-pyrazolo[1,5-a]pyrimidin-6-yloxy-9H-pyrimido[4,5-b]indol-8-amine
CID 144589671
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
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
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-[(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
5-[6-[1-(ethenylamino)ethyl]-2-[(5-fluoro-3-pyridinyl)oxy]-5-methyl-7H-cyclopenta[d]pyrimidin-4-yl]-5-azaspiro[2.4]heptan-7-amine
CID 144589853
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
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-(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
(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
N,6-dimethyl-4-(7-methyl-5-azaspiro[2.4]heptan-5-yl)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine
CID 123203724

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNc1nccc2c1[nH]c1nc(Oc3cncc(F)c3)nc(N3CC(N)C4(CC4)C3)c12.
What is the InChIKey of 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?
The InChIKey is UMMQQHXUHFPGQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN8O/c1-24-18-16-13(2-5-26-18)15-17(27-16)28-20(31-12-6-11(22)7-25-8-12)29-19(15)30-9-14(23)21(10-30)3-4-21/h2,5-8,14H,3-4,9-10,23H2,1H3,(H,24,26)(H,27,28,29).
What are the key properties of 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?
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 has a molecular weight of 420.45 g/mol, XLogP of 2.80, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 66550903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).