7-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(2-methyl-1,3-benzothiazol-5-yl)pyrido[1,2-a]pyrimidin-4-one;7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-(5-fluoro-6-methoxy-3-pyridinyl)pyrido[1,2-a]pyrimidin-4-one;7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-(2-methyl-1,3-benzothiazol-5-yl)pyrido[1,2-a]pyrimidin-4-one;2-(2-methyl-1,3-benzothiazol-5-yl)-7-(4-methyl-1,4-diazepan-1-yl)pyrido[1,2-a]pyrimidin-4-one;2-(2-methyl-1,3-benzothiazol-5-yl)-7-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one

C108H112FN25O6S4 — CID 158294047

IUPAC7-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(2-methyl-1,3-benzothiazol-5-yl)pyrido[1,2-a]pyrimidin-4-one;7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-(5-fluoro-6-methoxy-3-pyridinyl)pyrido[1,2-a]pyrimidin-4-one;7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-(2-methyl-1,3-benzothiazol-5-yl)pyrido[1,2-a]pyrimidin-4-one;2-(2-methyl-1,3-benzothiazol-5-yl)-7-(4-methyl-1,4-diazepan-1-yl)pyrido[1,2-a]pyrimidin-4-one;2-(2-methyl-1,3-benzothiazol-5-yl)-7-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one
SMILESCOc1ncc(-c2cc(=O)n3cc(N4C[C@@H](C)N[C@@H](C)C4)ccc3n2)cc1F.Cc1nc2cc(-c3cc(=O)n4cc(N5CCCN(C)CC5)ccc4n3)ccc2s1.Cc1nc2cc(-c3cc(=O)n4cc(N5CCN(C)CC5)ccc4n3)ccc2s1.Cc1nc2cc(-c3cc(=O)n4cc(N5CCN6CCC[C@H]6C5)ccc4n3)ccc2s1.Cc1nc2cc(-c3cc(=O)n4cc(N5C[C@@H](C)N[C@@H](C)C5)ccc4n3)ccc2s1
InChIInChI=1S/C23H23N5OS.2C22H23N5OS.C21H21N5OS.C20H22FN5O2/c1-15-24-20-11-16(4-6-21(20)30-15)19-12-23(29)28-14-18(5-7-22(28)25-19)27-10-9-26-8-2-3-17(26)13-27;1-13-10-26(11-14(2)23-13)17-5-7-21-25-18(9-22(28)27(21)12-17)16-4-6-20-19(8-16)24-15(3)29-20;1-15-23-19-12-16(4-6-20(19)29-15)18-13-22(28)27-14-17(5-7-21(27)24-18)26-9-3-8-25(2)10-11-26;1-14-22-18-11-15(3-5-19(18)28-14)17-12-21(27)26-13-16(4-6-20(26)23-17)25-9-7-24(2)8-10-25;1-12-9-25(10-13(2)23-12)15-4-5-18-24-17(7-19(27)26(18)11-15)14-6-16(21)20(28-3)22-8-14/h4-7,11-12,14,17H,2-3,8-10,13H2,1H3;4-9,12-14,23H,10-11H2,1-3H3;4-7,12-14H,3,8-11H2,1-2H3;3-6,11-13H,7-10H2,1-2H3;4-8,11-13,23H,9-10H2,1-3H3/t17-;13-,14+;;;12-,13+/m0..../s1
InChIKeyGLRQTJFQKRTRIM-JOXCCBIZSA-N
MW2003.52 g/mol
LogP15.57
Rot. Bonds11

About 7-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(2-methyl-1,3-benzothiazol-5-yl)pyrido[1,2-a]pyrimidin-4-one;7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-(5-fluoro-6-methoxy-3-pyridinyl)pyrido[1,2-a]pyrimidin-4-one;7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-(2-methyl-1,3-benzothiazol-5-yl)pyrido[1,2-a]pyrimidin-4-one;2-(2-methyl-1,3-benzothiazol-5-yl)-7-(4-methyl-1,4-diazepan-1-yl)pyrido[1,2-a]pyrimidin-4-one;2-(2-methyl-1,3-benzothiazol-5-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-methyl-1,3-benzothiazol-5-yl)pyrido[1,2-a]pyrimidin-4-one;7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-(5-fluoro-6-methoxy-3-pyridinyl)pyrido[1,2-a]pyrimidin-4-one;7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-(2-methyl-1,3-benzothiazol-5-yl)pyrido[1,2-a]pyrimidin-4-one;2-(2-methyl-1,3-benzothiazol-5-yl)-7-(4-methyl-1,4-diazepan-1-yl)pyrido[1,2-a]pyrimidin-4-one;2-(2-methyl-1,3-benzothiazol-5-yl)-7-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one (PubChem CID 158294047) has the molecular formula C108H112FN25O6S4 and a molecular weight of 2003.52 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-methyl-1,3-benzothiazol-5-yl)pyrido[1,2-a]pyrimidin-4-one;7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-(5-fluoro-6-methoxy-3-pyridinyl)pyrido[1,2-a]pyrimidin-4-one;7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-(2-methyl-1,3-benzothiazol-5-yl)pyrido[1,2-a]pyrimidin-4-one;2-(2-methyl-1,3-benzothiazol-5-yl)-7-(4-methyl-1,4-diazepan-1-yl)pyrido[1,2-a]pyrimidin-4-one;2-(2-methyl-1,3-benzothiazol-5-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-methyl-1,3-benzothiazol-5-yl)pyrido[1,2-a]pyrimidin-4-one;7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-(5-fluoro-6-methoxy-3-pyridinyl)pyrido[1,2-a]pyrimidin-4-one;7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-(2-methyl-1,3-benzothiazol-5-yl)pyrido[1,2-a]pyrimidin-4-one;2-(2-methyl-1,3-benzothiazol-5-yl)-7-(4-methyl-1,4-diazepan-1-yl)pyrido[1,2-a]pyrimidin-4-one;2-(2-methyl-1,3-benzothiazol-5-yl)-7-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one
PubChem CID158294047
Molecular FormulaC108H112FN25O6S4
Molecular Weight2003.52 g/mol
Exact Mass2001.81
IUPAC Name7-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(2-methyl-1,3-benzothiazol-5-yl)pyrido[1,2-a]pyrimidin-4-one;7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-(5-fluoro-6-methoxy-3-pyridinyl)pyrido[1,2-a]pyrimidin-4-one;7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-(2-methyl-1,3-benzothiazol-5-yl)pyrido[1,2-a]pyrimidin-4-one;2-(2-methyl-1,3-benzothiazol-5-yl)-7-(4-methyl-1,4-diazepan-1-yl)pyrido[1,2-a]pyrimidin-4-one;2-(2-methyl-1,3-benzothiazol-5-yl)-7-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one
SMILESCOc1ncc(-c2cc(=O)n3cc(N4C[C@@H](C)N[C@@H](C)C4)ccc3n2)cc1F.Cc1nc2cc(-c3cc(=O)n4cc(N5CCCN(C)CC5)ccc4n3)ccc2s1.Cc1nc2cc(-c3cc(=O)n4cc(N5CCN(C)CC5)ccc4n3)ccc2s1.Cc1nc2cc(-c3cc(=O)n4cc(N5CCN6CCC[C@H]6C5)ccc4n3)ccc2s1.Cc1nc2cc(-c3cc(=O)n4cc(N5C[C@@H](C)N[C@@H](C)C5)ccc4n3)ccc2s1
InChIInChI=1S/C23H23N5OS.2C22H23N5OS.C21H21N5OS.C20H22FN5O2/c1-15-24-20-11-16(4-6-21(20)30-15)19-12-23(29)28-14-18(5-7-22(28)25-19)27-10-9-26-8-2-3-17(26)13-27;1-13-10-26(11-14(2)23-13)17-5-7-21-25-18(9-22(28)27(21)12-17)16-4-6-20-19(8-16)24-15(3)29-20;1-15-23-19-12-16(4-6-20(19)29-15)18-13-22(28)27-14-17(5-7-21(27)24-18)26-9-3-8-25(2)10-11-26;1-14-22-18-11-15(3-5-19(18)28-14)17-12-21(27)26-13-16(4-6-20(26)23-17)25-9-7-24(2)8-10-25;1-12-9-25(10-13(2)23-12)15-4-5-18-24-17(7-19(27)26(18)11-15)14-6-16(21)20(28-3)22-8-14/h4-7,11-12,14,17H,2-3,8-10,13H2,1H3;4-9,12-14,23H,10-11H2,1-3H3;4-7,12-14H,3,8-11H2,1-2H3;3-6,11-13H,7-10H2,1-2H3;4-8,11-13,23H,9-10H2,1-3H3/t17-;13-,14+;;;12-,13+/m0..../s1
InChIKeyGLRQTJFQKRTRIM-JOXCCBIZSA-N
XLogP15.57
TPSA295.51 Ų
H-Bond Donors2
H-Bond Acceptors35
Rotatable Bonds11
Heavy Atoms144
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002003.52
LogP ≤ 515.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1035

Analyze 7-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(2-methyl-1,3-benzothiazol-5-yl)pyrido[1,2-a]pyrimidin-4-one;7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-(5-fluoro-6-methoxy-3-pyridinyl)pyrido[1,2-a]pyrimidin-4-one;7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-(2-methyl-1,3-benzothiazol-5-yl)pyrido[1,2-a]pyrimidin-4-one;2-(2-methyl-1,3-benzothiazol-5-yl)-7-(4-methyl-1,4-diazepan-1-yl)pyrido[1,2-a]pyrimidin-4-one;2-(2-methyl-1,3-benzothiazol-5-yl)-7-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one with MolForge

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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-methyl-1,3-benzothiazol-5-yl)pyrido[1,2-a]pyrimidin-4-one;7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-(5-fluoro-6-methoxy-3-pyridinyl)pyrido[1,2-a]pyrimidin-4-one;7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-(2-methyl-1,3-benzothiazol-5-yl)pyrido[1,2-a]pyrimidin-4-one;2-(2-methyl-1,3-benzothiazol-5-yl)-7-(4-methyl-1,4-diazepan-1-yl)pyrido[1,2-a]pyrimidin-4-one;2-(2-methyl-1,3-benzothiazol-5-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-methyl-1,3-benzothiazol-5-yl)pyrido[1,2-a]pyrimidin-4-one;7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-(5-fluoro-6-methoxy-3-pyridinyl)pyrido[1,2-a]pyrimidin-4-one;7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-(2-methyl-1,3-benzothiazol-5-yl)pyrido[1,2-a]pyrimidin-4-one;2-(2-methyl-1,3-benzothiazol-5-yl)-7-(4-methyl-1,4-diazepan-1-yl)pyrido[1,2-a]pyrimidin-4-one;2-(2-methyl-1,3-benzothiazol-5-yl)-7-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one (CID 158294047) is 7-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(2-methyl-1,3-benzothiazol-5-yl)pyrido[1,2-a]pyrimidin-4-one;7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-(5-fluoro-6-methoxy-3-pyridinyl)pyrido[1,2-a]pyrimidin-4-one;7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-(2-methyl-1,3-benzothiazol-5-yl)pyrido[1,2-a]pyrimidin-4-one;2-(2-methyl-1,3-benzothiazol-5-yl)-7-(4-methyl-1,4-diazepan-1-yl)pyrido[1,2-a]pyrimidin-4-one;2-(2-methyl-1,3-benzothiazol-5-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-methyl-1,3-benzothiazol-5-yl)pyrido[1,2-a]pyrimidin-4-one;7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-(5-fluoro-6-methoxy-3-pyridinyl)pyrido[1,2-a]pyrimidin-4-one;7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-(2-methyl-1,3-benzothiazol-5-yl)pyrido[1,2-a]pyrimidin-4-one;2-(2-methyl-1,3-benzothiazol-5-yl)-7-(4-methyl-1,4-diazepan-1-yl)pyrido[1,2-a]pyrimidin-4-one;2-(2-methyl-1,3-benzothiazol-5-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-methyl-1,3-benzothiazol-5-yl)pyrido[1,2-a]pyrimidin-4-one;7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-(5-fluoro-6-methoxy-3-pyridinyl)pyrido[1,2-a]pyrimidin-4-one;7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-(2-methyl-1,3-benzothiazol-5-yl)pyrido[1,2-a]pyrimidin-4-one;2-(2-methyl-1,3-benzothiazol-5-yl)-7-(4-methyl-1,4-diazepan-1-yl)pyrido[1,2-a]pyrimidin-4-one;2-(2-methyl-1,3-benzothiazol-5-yl)-7-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one is COc1ncc(-c2cc(=O)n3cc(N4C[C@@H](C)N[C@@H](C)C4)ccc3n2)cc1F.Cc1nc2cc(-c3cc(=O)n4cc(N5CCCN(C)CC5)ccc4n3)ccc2s1.Cc1nc2cc(-c3cc(=O)n4cc(N5CCN(C)CC5)ccc4n3)ccc2s1.Cc1nc2cc(-c3cc(=O)n4cc(N5CCN6CCC[C@H]6C5)ccc4n3)ccc2s1.Cc1nc2cc(-c3cc(=O)n4cc(N5C[C@@H](C)N[C@@H](C)C5)ccc4n3)ccc2s1.
What is the InChIKey of 7-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(2-methyl-1,3-benzothiazol-5-yl)pyrido[1,2-a]pyrimidin-4-one;7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-(5-fluoro-6-methoxy-3-pyridinyl)pyrido[1,2-a]pyrimidin-4-one;7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-(2-methyl-1,3-benzothiazol-5-yl)pyrido[1,2-a]pyrimidin-4-one;2-(2-methyl-1,3-benzothiazol-5-yl)-7-(4-methyl-1,4-diazepan-1-yl)pyrido[1,2-a]pyrimidin-4-one;2-(2-methyl-1,3-benzothiazol-5-yl)-7-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is GLRQTJFQKRTRIM-JOXCCBIZSA-N. The full InChI is InChI=1S/C23H23N5OS.2C22H23N5OS.C21H21N5OS.C20H22FN5O2/c1-15-24-20-11-16(4-6-21(20)30-15)19-12-23(29)28-14-18(5-7-22(28)25-19)27-10-9-26-8-2-3-17(26)13-27;1-13-10-26(11-14(2)23-13)17-5-7-21-25-18(9-22(28)27(21)12-17)16-4-6-20-19(8-16)24-15(3)29-20;1-15-23-19-12-16(4-6-20(19)29-15)18-13-22(28)27-14-17(5-7-21(27)24-18)26-9-3-8-25(2)10-11-26;1-14-22-18-11-15(3-5-19(18)28-14)17-12-21(27)26-13-16(4-6-20(26)23-17)25-9-7-24(2)8-10-25;1-12-9-25(10-13(2)23-12)15-4-5-18-24-17(7-19(27)26(18)11-15)14-6-16(21)20(28-3)22-8-14/h4-7,11-12,14,17H,2-3,8-10,13H2,1H3;4-9,12-14,23H,10-11H2,1-3H3;4-7,12-14H,3,8-11H2,1-2H3;3-6,11-13H,7-10H2,1-2H3;4-8,11-13,23H,9-10H2,1-3H3/t17-;13-,14+;;;12-,13+/m0..../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-methyl-1,3-benzothiazol-5-yl)pyrido[1,2-a]pyrimidin-4-one;7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-(5-fluoro-6-methoxy-3-pyridinyl)pyrido[1,2-a]pyrimidin-4-one;7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-(2-methyl-1,3-benzothiazol-5-yl)pyrido[1,2-a]pyrimidin-4-one;2-(2-methyl-1,3-benzothiazol-5-yl)-7-(4-methyl-1,4-diazepan-1-yl)pyrido[1,2-a]pyrimidin-4-one;2-(2-methyl-1,3-benzothiazol-5-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-methyl-1,3-benzothiazol-5-yl)pyrido[1,2-a]pyrimidin-4-one;7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-(5-fluoro-6-methoxy-3-pyridinyl)pyrido[1,2-a]pyrimidin-4-one;7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-(2-methyl-1,3-benzothiazol-5-yl)pyrido[1,2-a]pyrimidin-4-one;2-(2-methyl-1,3-benzothiazol-5-yl)-7-(4-methyl-1,4-diazepan-1-yl)pyrido[1,2-a]pyrimidin-4-one;2-(2-methyl-1,3-benzothiazol-5-yl)-7-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 2003.52 g/mol, XLogP of 15.57, 11 rotatable bonds, 2 hydrogen bond donors, and 35 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-methyl-1,3-benzothiazol-5-yl)pyrido[1,2-a]pyrimidin-4-one;7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-(5-fluoro-6-methoxy-3-pyridinyl)pyrido[1,2-a]pyrimidin-4-one;7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-(2-methyl-1,3-benzothiazol-5-yl)pyrido[1,2-a]pyrimidin-4-one;2-(2-methyl-1,3-benzothiazol-5-yl)-7-(4-methyl-1,4-diazepan-1-yl)pyrido[1,2-a]pyrimidin-4-one;2-(2-methyl-1,3-benzothiazol-5-yl)-7-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 158294047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).