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

C23H22FN9O — CID 144589671

IUPAC4-(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
SMILESCNc1cc(F)cc2c1[nH]c1nc(Oc3cnc4ccnn4c3)nc(N3CC(N)C4(CC4)C3)c12
InChIInChI=1S/C23H22FN9O/c1-26-15-7-12(24)6-14-18-20(29-19(14)15)30-22(34-13-8-27-17-2-5-28-33(17)9-13)31-21(18)32-10-16(25)23(11-32)3-4-23/h2,5-9,16,26H,3-4,10-11,25H2,1H3,(H,29,30,31)
InChIKeyJWHCZKQZLDOEMZ-UHFFFAOYSA-N
MW459.49 g/mol
LogP3.05
Rot. Bonds4

About 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

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 (PubChem CID 144589671) has the molecular formula C23H22FN9O and a molecular weight of 459.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID144589671
Molecular FormulaC23H22FN9O
Molecular Weight459.49 g/mol
Exact Mass459.19
IUPAC Name4-(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
SMILESCNc1cc(F)cc2c1[nH]c1nc(Oc3cnc4ccnn4c3)nc(N3CC(N)C4(CC4)C3)c12
InChIInChI=1S/C23H22FN9O/c1-26-15-7-12(24)6-14-18-20(29-19(14)15)30-22(34-13-8-27-17-2-5-28-33(17)9-13)31-21(18)32-10-16(25)23(11-32)3-4-23/h2,5-9,16,26H,3-4,10-11,25H2,1H3,(H,29,30,31)
InChIKeyJWHCZKQZLDOEMZ-UHFFFAOYSA-N
XLogP3.05
TPSA122.28 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.49
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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-[(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-[(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
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
(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
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
(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-(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-[(1S,6R)-6-amino-1-methyl-3-azabicyclo[3.2.0]heptan-3-yl]-2-(2-chloropyrimidin-5-yl)oxy-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine
CID 155371028
4-(3-aminopiperidin-1-yl)-6-fluoro-N-methyl-2-(1,5-naphthyridin-3-yloxy)-9H-pyrimido[4,5-b]indol-8-amine
CID 123939538
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNc1cc(F)cc2c1[nH]c1nc(Oc3cnc4ccnn4c3)nc(N3CC(N)C4(CC4)C3)c12.
What is the InChIKey of 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?
The InChIKey is JWHCZKQZLDOEMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN9O/c1-26-15-7-12(24)6-14-18-20(29-19(14)15)30-22(34-13-8-27-17-2-5-28-33(17)9-13)31-21(18)32-10-16(25)23(11-32)3-4-23/h2,5-9,16,26H,3-4,10-11,25H2,1H3,(H,29,30,31).
What are the key properties of 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?
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 has a molecular weight of 459.49 g/mol, XLogP of 3.05, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 144589671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).