2-(2,7-dimethylindazol-5-yl)-7-[(3S)-3,4-dimethylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one;2-(2,7-dimethylindazol-5-yl)-7-(1-ethylpiperidin-4-yl)pyrido[1,2-a]pyrimidin-4-one;2-(2,7-dimethylindazol-5-yl)-7-[(3S)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one;2-(2,7-dimethylindazol-5-yl)-7-(1-methylpiperidin-4-yl)pyrido[1,2-a]pyrimidin-4-one
C92H102N22O4 — CID 157087443
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-(2,7-dimethylindazol-5-yl)-7-[(3S)-3,4-dimethylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one;2-(2,7-dimethylindazol-5-yl)-7-(1-ethylpiperidin-4-yl)pyrido[1,2-a]pyrimidin-4-one;2-(2,7-dimethylindazol-5-yl)-7-[(3S)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one;2-(2,7-dimethylindazol-5-yl)-7-(1-methylpiperidin-4-yl)pyrido[1,2-a]pyrimidin-4-one
SMILESCCN1CCC(c2ccc3nc(-c4cc(C)c5nn(C)cc5c4)cc(=O)n3c2)CC1.Cc1cc(-c2cc(=O)n3cc(C4CCN(C)CC4)ccc3n2)cc2cn(C)nc12.Cc1cc(-c2cc(=O)n3cc(N4CCN(C)[C@@H](C)C4)ccc3n2)cc2cn(C)nc12.Cc1cc(-c2cc(=O)n3cc(N4CCN[C@@H](C)C4)ccc3n2)cc2cn(C)nc12
InChIInChI=1S/C24H27N5O.C23H26N6O.C23H25N5O.C22H24N6O/c1-4-28-9-7-17(8-10-28)18-5-6-22-25-21(13-23(30)29(22)15-18)19-11-16(2)24-20(12-19)14-27(3)26-24;1-15-9-17(10-18-13-27(4)25-23(15)18)20-11-22(30)29-14-19(5-6-21(29)24-20)28-8-7-26(3)16(2)12-28;1-15-10-18(11-19-13-27(3)25-23(15)19)20-12-22(29)28-14-17(4-5-21(28)24-20)16-6-8-26(2)9-7-16;1-14-8-16(9-17-12-26(3)25-22(14)17)19-10-21(29)28-13-18(4-5-20(28)24-19)27-7-6-23-15(2)11-27/h5-6,11-15,17H,4,7-10H2,1-3H3;5-6,9-11,13-14,16H,7-8,12H2,1-4H3;4-5,10-14,16H,6-9H2,1-3H3;4-5,8-10,12-13,15,23H,6-7,11H2,1-3H3/t;16-;;15-/m.0.0/s1
InChIKeyAEGIUUIRMWYGKH-ONTULKLCSA-N
MW1579.98 g/mol
LogP12.17
Rot. Bonds9
About 2-(2,7-dimethylindazol-5-yl)-7-[(3S)-3,4-dimethylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one;2-(2,7-dimethylindazol-5-yl)-7-(1-ethylpiperidin-4-yl)pyrido[1,2-a]pyrimidin-4-one;2-(2,7-dimethylindazol-5-yl)-7-[(3S)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one;2-(2,7-dimethylindazol-5-yl)-7-(1-methylpiperidin-4-yl)pyrido[1,2-a]pyrimidin-4-one
2-(2,7-dimethylindazol-5-yl)-7-[(3S)-3,4-dimethylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one;2-(2,7-dimethylindazol-5-yl)-7-(1-ethylpiperidin-4-yl)pyrido[1,2-a]pyrimidin-4-one;2-(2,7-dimethylindazol-5-yl)-7-[(3S)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one;2-(2,7-dimethylindazol-5-yl)-7-(1-methylpiperidin-4-yl)pyrido[1,2-a]pyrimidin-4-one (PubChem CID 157087443) has the molecular formula C92H102N22O4 and a molecular weight of 1579.98 g/mol. Its IUPAC name is 2-(2,7-dimethylindazol-5-yl)-7-[(3S)-3,4-dimethylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one;2-(2,7-dimethylindazol-5-yl)-7-(1-ethylpiperidin-4-yl)pyrido[1,2-a]pyrimidin-4-one;2-(2,7-dimethylindazol-5-yl)-7-[(3S)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one;2-(2,7-dimethylindazol-5-yl)-7-(1-methylpiperidin-4-yl)pyrido[1,2-a]pyrimidin-4-one.
Molecular Properties
| Compound Name | 2-(2,7-dimethylindazol-5-yl)-7-[(3S)-3,4-dimethylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one;2-(2,7-dimethylindazol-5-yl)-7-(1-ethylpiperidin-4-yl)pyrido[1,2-a]pyrimidin-4-one;2-(2,7-dimethylindazol-5-yl)-7-[(3S)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one;2-(2,7-dimethylindazol-5-yl)-7-(1-methylpiperidin-4-yl)pyrido[1,2-a]pyrimidin-4-one |
|---|---|
| PubChem CID | 157087443 |
| Molecular Formula | C92H102N22O4 |
| Molecular Weight | 1579.98 g/mol |
| Exact Mass | 1578.85 |
| IUPAC Name | 2-(2,7-dimethylindazol-5-yl)-7-[(3S)-3,4-dimethylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one;2-(2,7-dimethylindazol-5-yl)-7-(1-ethylpiperidin-4-yl)pyrido[1,2-a]pyrimidin-4-one;2-(2,7-dimethylindazol-5-yl)-7-[(3S)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one;2-(2,7-dimethylindazol-5-yl)-7-(1-methylpiperidin-4-yl)pyrido[1,2-a]pyrimidin-4-one |
| SMILES | CCN1CCC(c2ccc3nc(-c4cc(C)c5nn(C)cc5c4)cc(=O)n3c2)CC1.Cc1cc(-c2cc(=O)n3cc(C4CCN(C)CC4)ccc3n2)cc2cn(C)nc12.Cc1cc(-c2cc(=O)n3cc(N4CCN(C)[C@@H](C)C4)ccc3n2)cc2cn(C)nc12.Cc1cc(-c2cc(=O)n3cc(N4CCN[C@@H](C)C4)ccc3n2)cc2cn(C)nc12 |
| InChI | InChI=1S/C24H27N5O.C23H26N6O.C23H25N5O.C22H24N6O/c1-4-28-9-7-17(8-10-28)18-5-6-22-25-21(13-23(30)29(22)15-18)19-11-16(2)24-20(12-19)14-27(3)26-24;1-15-9-17(10-18-13-27(4)25-23(15)18)20-11-22(30)29-14-19(5-6-21(29)24-20)28-8-7-26(3)16(2)12-28;1-15-10-18(11-19-13-27(3)25-23(15)19)20-12-22(29)28-14-17(4-5-21(28)24-20)16-6-8-26(2)9-7-16;1-14-8-16(9-17-12-26(3)25-22(14)17)19-10-21(29)28-13-18(4-5-20(28)24-19)27-7-6-23-15(2)11-27/h5-6,11-15,17H,4,7-10H2,1-3H3;5-6,9-11,13-14,16H,7-8,12H2,1-4H3;4-5,10-14,16H,6-9H2,1-3H3;4-5,8-10,12-13,15,23H,6-7,11H2,1-3H3/t;16-;;15-/m.0.0/s1 |
| InChIKey | AEGIUUIRMWYGKH-ONTULKLCSA-N |
| XLogP | 12.17 |
| TPSA | 236.99 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 26 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 118 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1579.98 |
| LogP ≤ 5 | 12.17 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 26 |
Frequently Asked Questions
What is the IUPAC name of 2-(2,7-dimethylindazol-5-yl)-7-[(3S)-3,4-dimethylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one;2-(2,7-dimethylindazol-5-yl)-7-(1-ethylpiperidin-4-yl)pyrido[1,2-a]pyrimidin-4-one;2-(2,7-dimethylindazol-5-yl)-7-[(3S)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one;2-(2,7-dimethylindazol-5-yl)-7-(1-methylpiperidin-4-yl)pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-(2,7-dimethylindazol-5-yl)-7-[(3S)-3,4-dimethylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one;2-(2,7-dimethylindazol-5-yl)-7-(1-ethylpiperidin-4-yl)pyrido[1,2-a]pyrimidin-4-one;2-(2,7-dimethylindazol-5-yl)-7-[(3S)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one;2-(2,7-dimethylindazol-5-yl)-7-(1-methylpiperidin-4-yl)pyrido[1,2-a]pyrimidin-4-one (CID 157087443) is 2-(2,7-dimethylindazol-5-yl)-7-[(3S)-3,4-dimethylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one;2-(2,7-dimethylindazol-5-yl)-7-(1-ethylpiperidin-4-yl)pyrido[1,2-a]pyrimidin-4-one;2-(2,7-dimethylindazol-5-yl)-7-[(3S)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one;2-(2,7-dimethylindazol-5-yl)-7-(1-methylpiperidin-4-yl)pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-(2,7-dimethylindazol-5-yl)-7-[(3S)-3,4-dimethylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one;2-(2,7-dimethylindazol-5-yl)-7-(1-ethylpiperidin-4-yl)pyrido[1,2-a]pyrimidin-4-one;2-(2,7-dimethylindazol-5-yl)-7-[(3S)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one;2-(2,7-dimethylindazol-5-yl)-7-(1-methylpiperidin-4-yl)pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-(2,7-dimethylindazol-5-yl)-7-[(3S)-3,4-dimethylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one;2-(2,7-dimethylindazol-5-yl)-7-(1-ethylpiperidin-4-yl)pyrido[1,2-a]pyrimidin-4-one;2-(2,7-dimethylindazol-5-yl)-7-[(3S)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one;2-(2,7-dimethylindazol-5-yl)-7-(1-methylpiperidin-4-yl)pyrido[1,2-a]pyrimidin-4-one is CCN1CCC(c2ccc3nc(-c4cc(C)c5nn(C)cc5c4)cc(=O)n3c2)CC1.Cc1cc(-c2cc(=O)n3cc(C4CCN(C)CC4)ccc3n2)cc2cn(C)nc12.Cc1cc(-c2cc(=O)n3cc(N4CCN(C)[C@@H](C)C4)ccc3n2)cc2cn(C)nc12.Cc1cc(-c2cc(=O)n3cc(N4CCN[C@@H](C)C4)ccc3n2)cc2cn(C)nc12.
What is the InChIKey of 2-(2,7-dimethylindazol-5-yl)-7-[(3S)-3,4-dimethylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one;2-(2,7-dimethylindazol-5-yl)-7-(1-ethylpiperidin-4-yl)pyrido[1,2-a]pyrimidin-4-one;2-(2,7-dimethylindazol-5-yl)-7-[(3S)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one;2-(2,7-dimethylindazol-5-yl)-7-(1-methylpiperidin-4-yl)pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is AEGIUUIRMWYGKH-ONTULKLCSA-N. The full InChI is InChI=1S/C24H27N5O.C23H26N6O.C23H25N5O.C22H24N6O/c1-4-28-9-7-17(8-10-28)18-5-6-22-25-21(13-23(30)29(22)15-18)19-11-16(2)24-20(12-19)14-27(3)26-24;1-15-9-17(10-18-13-27(4)25-23(15)18)20-11-22(30)29-14-19(5-6-21(29)24-20)28-8-7-26(3)16(2)12-28;1-15-10-18(11-19-13-27(3)25-23(15)19)20-12-22(29)28-14-17(4-5-21(28)24-20)16-6-8-26(2)9-7-16;1-14-8-16(9-17-12-26(3)25-22(14)17)19-10-21(29)28-13-18(4-5-20(28)24-19)27-7-6-23-15(2)11-27/h5-6,11-15,17H,4,7-10H2,1-3H3;5-6,9-11,13-14,16H,7-8,12H2,1-4H3;4-5,10-14,16H,6-9H2,1-3H3;4-5,8-10,12-13,15,23H,6-7,11H2,1-3H3/t;16-;;15-/m.0.0/s1.
What are the key properties of 2-(2,7-dimethylindazol-5-yl)-7-[(3S)-3,4-dimethylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one;2-(2,7-dimethylindazol-5-yl)-7-(1-ethylpiperidin-4-yl)pyrido[1,2-a]pyrimidin-4-one;2-(2,7-dimethylindazol-5-yl)-7-[(3S)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one;2-(2,7-dimethylindazol-5-yl)-7-(1-methylpiperidin-4-yl)pyrido[1,2-a]pyrimidin-4-one?
2-(2,7-dimethylindazol-5-yl)-7-[(3S)-3,4-dimethylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one;2-(2,7-dimethylindazol-5-yl)-7-(1-ethylpiperidin-4-yl)pyrido[1,2-a]pyrimidin-4-one;2-(2,7-dimethylindazol-5-yl)-7-[(3S)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one;2-(2,7-dimethylindazol-5-yl)-7-(1-methylpiperidin-4-yl)pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 1579.98 g/mol, XLogP of 12.17, 9 rotatable bonds, 1 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,7-dimethylindazol-5-yl)-7-[(3S)-3,4-dimethylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one;2-(2,7-dimethylindazol-5-yl)-7-(1-ethylpiperidin-4-yl)pyrido[1,2-a]pyrimidin-4-one;2-(2,7-dimethylindazol-5-yl)-7-[(3S)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one;2-(2,7-dimethylindazol-5-yl)-7-(1-methylpiperidin-4-yl)pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 157087443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 157087443 — identifiers, structure, computed properties (public domain)
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