6-fluoro-N-methyl-4-[2-(methylamino)-5-azaspiro[2.4]heptan-5-yl]-2-(pyrazolo[1,5-a]pyrimidin-2-ylmethyl)-9H-pyrimido[4,5-b]indol-8-amine

C25H26FN9 — CID 123715201

IUPAC6-fluoro-N-methyl-4-[2-(methylamino)-5-azaspiro[2.4]heptan-5-yl]-2-(pyrazolo[1,5-a]pyrimidin-2-ylmethyl)-9H-pyrimido[4,5-b]indol-8-amine
SMILESCNc1cc(F)cc2c1[nH]c1nc(Cc3cc4ncccn4n3)nc(N3CCC4(CC4NC)C3)c12
InChIInChI=1S/C25H26FN9/c1-27-17-9-14(26)8-16-21-23(32-22(16)17)30-19(10-15-11-20-29-5-3-6-35(20)33-15)31-24(21)34-7-4-25(13-34)12-18(25)28-2/h3,5-6,8-9,11,18,27-28H,4,7,10,12-13H2,1-2H3,(H,30,31,32)
InChIKeyWMAKUEHLDFPQIS-UHFFFAOYSA-N
MW471.54 g/mol
LogP3.11
Rot. Bonds5

About 6-fluoro-N-methyl-4-[2-(methylamino)-5-azaspiro[2.4]heptan-5-yl]-2-(pyrazolo[1,5-a]pyrimidin-2-ylmethyl)-9H-pyrimido[4,5-b]indol-8-amine

6-fluoro-N-methyl-4-[2-(methylamino)-5-azaspiro[2.4]heptan-5-yl]-2-(pyrazolo[1,5-a]pyrimidin-2-ylmethyl)-9H-pyrimido[4,5-b]indol-8-amine (PubChem CID 123715201) has the molecular formula C25H26FN9 and a molecular weight of 471.54 g/mol. Its IUPAC name is 6-fluoro-N-methyl-4-[2-(methylamino)-5-azaspiro[2.4]heptan-5-yl]-2-(pyrazolo[1,5-a]pyrimidin-2-ylmethyl)-9H-pyrimido[4,5-b]indol-8-amine.

Molecular Properties

Compound Name6-fluoro-N-methyl-4-[2-(methylamino)-5-azaspiro[2.4]heptan-5-yl]-2-(pyrazolo[1,5-a]pyrimidin-2-ylmethyl)-9H-pyrimido[4,5-b]indol-8-amine
PubChem CID123715201
Molecular FormulaC25H26FN9
Molecular Weight471.54 g/mol
Exact Mass471.23
IUPAC Name6-fluoro-N-methyl-4-[2-(methylamino)-5-azaspiro[2.4]heptan-5-yl]-2-(pyrazolo[1,5-a]pyrimidin-2-ylmethyl)-9H-pyrimido[4,5-b]indol-8-amine
SMILESCNc1cc(F)cc2c1[nH]c1nc(Cc3cc4ncccn4n3)nc(N3CCC4(CC4NC)C3)c12
InChIInChI=1S/C25H26FN9/c1-27-17-9-14(26)8-16-21-23(32-22(16)17)30-19(10-15-11-20-29-5-3-6-35(20)33-15)31-24(21)34-7-4-25(13-34)12-18(25)28-2/h3,5-6,8-9,11,18,27-28H,4,7,10,12-13H2,1-2H3,(H,30,31,32)
InChIKeyWMAKUEHLDFPQIS-UHFFFAOYSA-N
XLogP3.11
TPSA99.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 6-fluoro-N-methyl-4-[2-(methylamino)-5-azaspiro[2.4]heptan-5-yl]-2-(pyrazolo[1,5-a]pyrimidin-2-ylmethyl)-9H-pyrimido[4,5-b]indol-8-amine with MolForge

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Related Compounds

4-[(2S,3R)-2-amino-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-N-methyl-2-[(6-methyl-3-pyridinyl)methyl]-9H-pyrimido[4,5-b]indol-8-amine
CID 160807190
(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-[(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-(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-[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-[(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
(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
4-(4-aminopiperidin-1-yl)-6-fluoro-8-N-methyl-2-N-pyridin-3-yl-9H-pyrimido[4,5-b]indole-2,8-diamine
CID 90066429
3-chloro-4-[2-(dimethylamino)-5-azaspiro[2.4]heptan-5-yl]-5,6-difluoro-N-methyl-9H-pyrido[2,3-b]indol-8-amine
CID 135346293
4-(3-aminopyrrolidin-1-yl)-6-fluoro-N-methyl-2-methylsulfonyl-9H-pyrimido[4,5-b]indol-8-amine
CID 121304788
6-fluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-4-piperidin-1-yl-9H-pyrimido[4,5-b]indol-8-amine
CID 123305073
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

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-N-methyl-4-[2-(methylamino)-5-azaspiro[2.4]heptan-5-yl]-2-(pyrazolo[1,5-a]pyrimidin-2-ylmethyl)-9H-pyrimido[4,5-b]indol-8-amine?
The IUPAC name of 6-fluoro-N-methyl-4-[2-(methylamino)-5-azaspiro[2.4]heptan-5-yl]-2-(pyrazolo[1,5-a]pyrimidin-2-ylmethyl)-9H-pyrimido[4,5-b]indol-8-amine (CID 123715201) is 6-fluoro-N-methyl-4-[2-(methylamino)-5-azaspiro[2.4]heptan-5-yl]-2-(pyrazolo[1,5-a]pyrimidin-2-ylmethyl)-9H-pyrimido[4,5-b]indol-8-amine.
What is the SMILES notation for 6-fluoro-N-methyl-4-[2-(methylamino)-5-azaspiro[2.4]heptan-5-yl]-2-(pyrazolo[1,5-a]pyrimidin-2-ylmethyl)-9H-pyrimido[4,5-b]indol-8-amine?
The canonical SMILES for 6-fluoro-N-methyl-4-[2-(methylamino)-5-azaspiro[2.4]heptan-5-yl]-2-(pyrazolo[1,5-a]pyrimidin-2-ylmethyl)-9H-pyrimido[4,5-b]indol-8-amine is CNc1cc(F)cc2c1[nH]c1nc(Cc3cc4ncccn4n3)nc(N3CCC4(CC4NC)C3)c12.
What is the InChIKey of 6-fluoro-N-methyl-4-[2-(methylamino)-5-azaspiro[2.4]heptan-5-yl]-2-(pyrazolo[1,5-a]pyrimidin-2-ylmethyl)-9H-pyrimido[4,5-b]indol-8-amine?
The InChIKey is WMAKUEHLDFPQIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN9/c1-27-17-9-14(26)8-16-21-23(32-22(16)17)30-19(10-15-11-20-29-5-3-6-35(20)33-15)31-24(21)34-7-4-25(13-34)12-18(25)28-2/h3,5-6,8-9,11,18,27-28H,4,7,10,12-13H2,1-2H3,(H,30,31,32).
What are the key properties of 6-fluoro-N-methyl-4-[2-(methylamino)-5-azaspiro[2.4]heptan-5-yl]-2-(pyrazolo[1,5-a]pyrimidin-2-ylmethyl)-9H-pyrimido[4,5-b]indol-8-amine?
6-fluoro-N-methyl-4-[2-(methylamino)-5-azaspiro[2.4]heptan-5-yl]-2-(pyrazolo[1,5-a]pyrimidin-2-ylmethyl)-9H-pyrimido[4,5-b]indol-8-amine has a molecular weight of 471.54 g/mol, XLogP of 3.11, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-N-methyl-4-[2-(methylamino)-5-azaspiro[2.4]heptan-5-yl]-2-(pyrazolo[1,5-a]pyrimidin-2-ylmethyl)-9H-pyrimido[4,5-b]indol-8-amine is sourced from PubChem (CID 123715201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).