7-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(2-methylimidazo[1,2-b]pyridazin-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)pyrido[1,2-a]pyrimidin-4-one;2-(2-methylimidazo[1,2-a]pyridin-6-yl)-7-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one

C89H95N27O4 — CID 161259465

IUPAC7-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(2-methylimidazo[1,2-b]pyridazin-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)pyrido[1,2-a]pyrimidin-4-one;2-(2-methylimidazo[1,2-a]pyridin-6-yl)-7-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one
SMILESCc1cn2cc(-c3cc(=O)n4cc(N5CCN(C)CC5)ccc4n3)ccc2n1.Cc1cn2nc(-c3cc(=O)n4cc(N5CCN6CCC[C@@H]6C5)ccc4n3)ccc2n1.Cc1cn2nc(-c3cc(=O)n4cc(N5CCN6CCC[C@H]6C5)ccc4n3)cc(C)c2n1.Cc1cn2nc(-c3cc(=O)n4cc(N5C[C@H]6CN(C)C[C@H]6C5)ccc4n3)cc2c(C)n1
InChIInChI=1S/2C23H25N7O.C22H23N7O.C21H22N6O/c1-14-8-30-21(15(2)24-14)6-20(26-30)19-7-23(31)29-13-18(4-5-22(29)25-19)28-11-16-9-27(3)10-17(16)12-28;1-15-10-20(26-30-12-16(2)24-23(15)30)19-11-22(31)29-14-18(5-6-21(29)25-19)28-9-8-27-7-3-4-17(27)13-28;1-15-12-29-21(23-15)7-5-18(25-29)19-11-22(30)28-14-17(4-6-20(28)24-19)27-10-9-26-8-2-3-16(26)13-27;1-15-12-26-13-16(3-5-19(26)22-15)18-11-21(28)27-14-17(4-6-20(27)23-18)25-9-7-24(2)8-10-25/h4-8,13,16-17H,9-12H2,1-3H3;5-6,10-12,14,17H,3-4,7-9,13H2,1-2H3;4-7,11-12,14,16H,2-3,8-10,13H2,1H3;3-6,11-14H,7-10H2,1-2H3/t16-,17+;17-;16-;/m.01./s1
InChIKeyVCJBLQLQGWTTSU-AOEFBRFLSA-N
MW1606.92 g/mol
LogP8.39
Rot. Bonds8

About 7-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(2-methylimidazo[1,2-b]pyridazin-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)pyrido[1,2-a]pyrimidin-4-one;2-(2-methylimidazo[1,2-a]pyridin-6-yl)-7-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one

7-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(2-methylimidazo[1,2-b]pyridazin-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)pyrido[1,2-a]pyrimidin-4-one;2-(2-methylimidazo[1,2-a]pyridin-6-yl)-7-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one (PubChem CID 161259465) has the molecular formula C89H95N27O4 and a molecular weight of 1606.92 g/mol. Its IUPAC name is 7-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(2-methylimidazo[1,2-b]pyridazin-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)pyrido[1,2-a]pyrimidin-4-one;2-(2-methylimidazo[1,2-a]pyridin-6-yl)-7-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name7-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(2-methylimidazo[1,2-b]pyridazin-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)pyrido[1,2-a]pyrimidin-4-one;2-(2-methylimidazo[1,2-a]pyridin-6-yl)-7-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one
PubChem CID161259465
Molecular FormulaC89H95N27O4
Molecular Weight1606.92 g/mol
Exact Mass1605.81
IUPAC Name7-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(2-methylimidazo[1,2-b]pyridazin-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)pyrido[1,2-a]pyrimidin-4-one;2-(2-methylimidazo[1,2-a]pyridin-6-yl)-7-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one
SMILESCc1cn2cc(-c3cc(=O)n4cc(N5CCN(C)CC5)ccc4n3)ccc2n1.Cc1cn2nc(-c3cc(=O)n4cc(N5CCN6CCC[C@@H]6C5)ccc4n3)ccc2n1.Cc1cn2nc(-c3cc(=O)n4cc(N5CCN6CCC[C@H]6C5)ccc4n3)cc(C)c2n1.Cc1cn2nc(-c3cc(=O)n4cc(N5C[C@H]6CN(C)C[C@H]6C5)ccc4n3)cc2c(C)n1
InChIInChI=1S/2C23H25N7O.C22H23N7O.C21H22N6O/c1-14-8-30-21(15(2)24-14)6-20(26-30)19-7-23(31)29-13-18(4-5-22(29)25-19)28-11-16-9-27(3)10-17(16)12-28;1-15-10-20(26-30-12-16(2)24-23(15)30)19-11-22(31)29-14-18(5-6-21(29)25-19)28-9-8-27-7-3-4-17(27)13-28;1-15-12-29-21(23-15)7-5-18(25-29)19-11-22(30)28-14-17(4-6-20(28)24-19)27-10-9-26-8-2-3-16(26)13-27;1-15-12-26-13-16(3-5-19(26)22-15)18-11-21(28)27-14-17(4-6-20(27)23-18)25-9-7-24(2)8-10-25/h4-8,13,16-17H,9-12H2,1-3H3;5-6,10-12,14,17H,3-4,7-9,13H2,1-2H3;4-7,11-12,14,16H,2-3,8-10,13H2,1H3;3-6,11-14H,7-10H2,1-2H3/t16-,17+;17-;16-;/m.01./s1
InChIKeyVCJBLQLQGWTTSU-AOEFBRFLSA-N
XLogP8.39
TPSA271.27 Ų
H-Bond Donors
H-Bond Acceptors31
Rotatable Bonds8
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001606.92
LogP ≤ 58.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1031

Analyze 7-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(2-methylimidazo[1,2-b]pyridazin-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)pyrido[1,2-a]pyrimidin-4-one;2-(2-methylimidazo[1,2-a]pyridin-6-yl)-7-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one with MolForge

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Launch Full Analysis

Related Compounds

N-[4-[[6-(3,3-difluoropyrrolidin-1-yl)-3-[(4,6-dimethyl-2-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-1-ium-1-yl]methyl]-6-methyl-2-pyridinyl]-6-(3-fluoropyrrolidin-1-yl)-1-[2-[[6-(3-fluoropyrrolidin-1-yl)imidazo[1,2-b]pyridazine-3-carbonyl]amino]-6-methyl-4-pyridinyl]imidazo[1,2-b]pyridazin-1-ium-3-carboxamide
CID 123839257
6-[(1S)-1-[8-fluoro-6-[1-[(3R)-3-[8-fluoro-6-(1-methylimidazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-3-(5-oxo-1,6-naphthyridin-6-yl)propyl]imidazol-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]-1,6-naphthyridin-5-one
CID 129157590
Tert-butyl 4-[4-[1-[[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]methyl]pyrazolo[4,5-b]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate;6-(1-cyclohexylpyrazol-4-yl)-1-(imidazo[1,2-a]pyridin-3-ylmethyl)pyrazolo[4,5-b]pyridine;bis(6-(1-cyclohexylpyrazol-4-yl)-1-[[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]methyl]pyrazolo[4,5-b]pyridine)
CID 157303422
1-tert-butylcyclohexene;6-tert-butyl-2-cyclopropylpyrazolo[1,5-a]pyrimidine;3-tert-butyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole;6-tert-butyl-2-ethylpyrazolo[1,5-a]pyrimidine;7-tert-butyl-2-fluoro-[1,2,4]triazolo[1,5-a]pyridine;3-tert-butylimidazo[1,2-a]pyrimidine;3-tert-butyl-7-methylimidazo[1,2-a]pyrimidine;6-tert-butyl-2-methylpyrazolo[1,5-a]pyrimidine;5-tert-butyl-1-methylpyrimidin-2-one;6-tert-butyl-2-methyl-[1,2,4]triazolo[1,5-a]pyridine;7-tert-butyl-2-methyl-[1,2,4]triazolo[1,5-a]pyridine;6-tert-butylpyrazolo[1,5-a]pyrimidine;2-(4-tert-butylpyrazol-1-yl)-5-fluoropyrimidine;2-(4-tert-butylpyrazol-1-yl)pyrimidine;3-tert-butyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine;7-tert-butyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine;2,6-ditert-butylpyrazolo[1,5-a]pyrimidine
CID 157364601
Tert-butyl 4-[4-[3-[[6-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[4,5-b]pyridin-1-yl]methyl]imidazo[1,2-b]pyridazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[1-[[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]methyl]pyrazolo[4,5-b]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate;6-(1-cyclohexylpyrazol-4-yl)-1-[[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]methyl]pyrazolo[4,5-b]pyridine;hydrochloride
CID 157569180
7-(4-amino-4-methylpiperidin-1-yl)-2-(4-ethyl-6-methylpyrazolo[1,5-a]pyrazin-2-yl)pyrido[1,2-a]pyrimidin-4-one;2-(2,7-dimethylindazol-5-yl)-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one;7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-[2-methyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]pyrido[1,2-a]pyrimidin-4-one;7-[(3S)-3-methylpiperazin-1-yl]-2-[2-methyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]pyrido[1,2-a]pyrimidin-4-one;7-[(3R)-3-methylpiperazin-1-yl]-2-[2-methyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]pyrido[1,2-a]pyrimidin-4-one
CID 157672525
7-(4-amino-4-methylpiperidin-1-yl)-2-(4-ethyl-6-methylpyrazolo[1,5-a]pyrazin-2-yl)pyrido[1,2-a]pyrimidin-4-one;7-(3-aminoprop-1-ynyl)-2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)pyrido[1,2-a]pyrimidin-4-one;2-(2,7-dimethylindazol-5-yl)-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one;2-(2,7-dimethylindazol-5-yl)-7-piperidin-4-ylpyrido[1,2-a]pyrimidin-4-one;7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-[2-methyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]pyrido[1,2-a]pyrimidin-4-one
CID 157884369
3',4'-Dimethyl-4-(trifluoromethyl)-7,7'-spirobi[5,6,11-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene];3',4'-dimethyl-4-(trifluoromethyl)spiro[3,5,6,11-tetraza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene-7,7'-5,6,11-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene];4-methyl-4',11-bis(trifluoromethyl)spiro[3,5,6-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene-7,7'-5,6,11-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene]
CID 158054637
7-(4-amino-4-methylpiperidin-1-yl)-2-(4-ethyl-6-methylpyrazolo[1,5-a]pyrazin-2-yl)pyrido[1,2-a]pyrimidin-4-one;2-(2,7-dimethylindazol-5-yl)-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one;2-(2,7-dimethylindazol-5-yl)-7-piperidin-4-ylpyrido[1,2-a]pyrimidin-4-one;7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-[2-methyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]pyrido[1,2-a]pyrimidin-4-one;7-[(3S)-3-methylpiperazin-1-yl]-2-[2-methyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]pyrido[1,2-a]pyrimidin-4-one
CID 158189510
3-(4-Tert-butylbenzene-6-id-1-yl)imidazo[1,5-a]pyridine;2-(4-tert-butylbenzene-6-id-1-yl)pyrazolo[1,5-a]pyridine;1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;pentakis(iridium);tris(2-phenylpyrazolo[1,5-a]pyridine)
CID 158215540
7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-[2-methyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]pyrido[1,2-a]pyrimidin-4-one;2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-7-[(3S)-3-ethylpiperazin-1-yl]-9-methylpyrido[1,2-a]pyrimidin-4-one;7-[(3S)-3-methylpiperazin-1-yl]-2-[2-methyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]pyrido[1,2-a]pyrimidin-4-one;7-[(3R)-3-methylpiperazin-1-yl]-2-[2-methyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]pyrido[1,2-a]pyrimidin-4-one;2-[2-methyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one
CID 158244579
2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-7-(4-methylpiperazin-1-yl)-3H-imidazo[4,5-c]pyridine;3-(3H-imidazo[4,5-c]pyridin-2-yl)-5-(4-methyl-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridine;N-[5-[3-(3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide;N-[5-[3-(3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide
CID 158707418

Frequently Asked Questions

What is the IUPAC name of 7-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(2-methylimidazo[1,2-b]pyridazin-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)pyrido[1,2-a]pyrimidin-4-one;2-(2-methylimidazo[1,2-a]pyridin-6-yl)-7-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 7-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(2-methylimidazo[1,2-b]pyridazin-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)pyrido[1,2-a]pyrimidin-4-one;2-(2-methylimidazo[1,2-a]pyridin-6-yl)-7-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one (CID 161259465) is 7-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(2-methylimidazo[1,2-b]pyridazin-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)pyrido[1,2-a]pyrimidin-4-one;2-(2-methylimidazo[1,2-a]pyridin-6-yl)-7-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 7-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(2-methylimidazo[1,2-b]pyridazin-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)pyrido[1,2-a]pyrimidin-4-one;2-(2-methylimidazo[1,2-a]pyridin-6-yl)-7-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 7-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(2-methylimidazo[1,2-b]pyridazin-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)pyrido[1,2-a]pyrimidin-4-one;2-(2-methylimidazo[1,2-a]pyridin-6-yl)-7-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one is Cc1cn2cc(-c3cc(=O)n4cc(N5CCN(C)CC5)ccc4n3)ccc2n1.Cc1cn2nc(-c3cc(=O)n4cc(N5CCN6CCC[C@@H]6C5)ccc4n3)ccc2n1.Cc1cn2nc(-c3cc(=O)n4cc(N5CCN6CCC[C@H]6C5)ccc4n3)cc(C)c2n1.Cc1cn2nc(-c3cc(=O)n4cc(N5C[C@H]6CN(C)C[C@H]6C5)ccc4n3)cc2c(C)n1.
What is the InChIKey of 7-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(2-methylimidazo[1,2-b]pyridazin-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)pyrido[1,2-a]pyrimidin-4-one;2-(2-methylimidazo[1,2-a]pyridin-6-yl)-7-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is VCJBLQLQGWTTSU-AOEFBRFLSA-N. The full InChI is InChI=1S/2C23H25N7O.C22H23N7O.C21H22N6O/c1-14-8-30-21(15(2)24-14)6-20(26-30)19-7-23(31)29-13-18(4-5-22(29)25-19)28-11-16-9-27(3)10-17(16)12-28;1-15-10-20(26-30-12-16(2)24-23(15)30)19-11-22(31)29-14-18(5-6-21(29)25-19)28-9-8-27-7-3-4-17(27)13-28;1-15-12-29-21(23-15)7-5-18(25-29)19-11-22(30)28-14-17(4-6-20(28)24-19)27-10-9-26-8-2-3-16(26)13-27;1-15-12-26-13-16(3-5-19(26)22-15)18-11-21(28)27-14-17(4-6-20(27)23-18)25-9-7-24(2)8-10-25/h4-8,13,16-17H,9-12H2,1-3H3;5-6,10-12,14,17H,3-4,7-9,13H2,1-2H3;4-7,11-12,14,16H,2-3,8-10,13H2,1H3;3-6,11-14H,7-10H2,1-2H3/t16-,17+;17-;16-;/m.01./s1.
What are the key properties of 7-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(2-methylimidazo[1,2-b]pyridazin-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)pyrido[1,2-a]pyrimidin-4-one;2-(2-methylimidazo[1,2-a]pyridin-6-yl)-7-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one?
7-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(2-methylimidazo[1,2-b]pyridazin-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)pyrido[1,2-a]pyrimidin-4-one;2-(2-methylimidazo[1,2-a]pyridin-6-yl)-7-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 1606.92 g/mol, XLogP of 8.39, 8 rotatable bonds, 0 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(2-methylimidazo[1,2-b]pyridazin-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)pyrido[1,2-a]pyrimidin-4-one;2-(2-methylimidazo[1,2-a]pyridin-6-yl)-7-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 161259465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).