2-(5,7-dihydro-[1,3]dioxolo[4,5-f]isoindol-6-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;2-(5,7-dihydropyrrolo[3,4-b]pyrazin-6-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;methane;2-(2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;2-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide
C89H106N34O7 — CID 158415631
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-(5,7-dihydro-[1,3]dioxolo[4,5-f]isoindol-6-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;2-(5,7-dihydropyrrolo[3,4-b]pyrazin-6-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;methane;2-(2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;2-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide
SMILESC.C.C.C.COc1ncc2c(n1)CN(c1nccc(C(=O)Nc3cnccc3N3CCNCC3)n1)C2.Cc1ncc2c(n1)CN(c1nccc(C(=O)Nc3cnccc3N3CCNCC3)n1)C2.O=C(Nc1cnccc1N1CCNCC1)c1ccnc(N2Cc3cc4c(cc3C2)OCO4)n1.O=C(Nc1cnccc1N1CCNCC1)c1ccnc(N2Cc3nccnc3C2)n1
InChIInChI=1S/C23H23N7O3.C21H23N9O2.C21H23N9O.C20H21N9O.4CH4/c31-22(27-18-11-25-3-2-19(18)29-7-5-24-6-8-29)17-1-4-26-23(28-17)30-12-15-9-20-21(33-14-32-20)10-16(15)13-30;1-32-21-25-10-14-12-30(13-17(14)28-21)20-24-5-2-15(27-20)19(31)26-16-11-23-4-3-18(16)29-8-6-22-7-9-29;1-14-25-10-15-12-30(13-18(15)26-14)21-24-5-2-16(28-21)20(31)27-17-11-23-4-3-19(17)29-8-6-22-7-9-29;30-19(26-15-11-22-3-2-18(15)28-9-7-21-8-10-28)14-1-4-25-20(27-14)29-12-16-17(13-29)24-6-5-23-16;;;;/h1-4,9-11,24H,5-8,12-14H2,(H,27,31);2-5,10-11,22H,6-9,12-13H2,1H3,(H,26,31);2-5,10-11,22H,6-9,12-13H2,1H3,(H,27,31);1-6,11,21H,7-10,12-13H2,(H,26,30);4*1H4
InChIKeyGZVZCEUKSHKCBL-UHFFFAOYSA-N
MW1764.06 g/mol
LogP7.17
Rot. Bonds17
About 2-(5,7-dihydro-[1,3]dioxolo[4,5-f]isoindol-6-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;2-(5,7-dihydropyrrolo[3,4-b]pyrazin-6-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;methane;2-(2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;2-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide
2-(5,7-dihydro-[1,3]dioxolo[4,5-f]isoindol-6-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;2-(5,7-dihydropyrrolo[3,4-b]pyrazin-6-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;methane;2-(2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;2-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide (PubChem CID 158415631) has the molecular formula C89H106N34O7 and a molecular weight of 1764.06 g/mol. Its IUPAC name is 2-(5,7-dihydro-[1,3]dioxolo[4,5-f]isoindol-6-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;2-(5,7-dihydropyrrolo[3,4-b]pyrazin-6-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;methane;2-(2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;2-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide.
Molecular Properties
| Compound Name | 2-(5,7-dihydro-[1,3]dioxolo[4,5-f]isoindol-6-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;2-(5,7-dihydropyrrolo[3,4-b]pyrazin-6-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;methane;2-(2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;2-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide |
|---|---|
| PubChem CID | 158415631 |
| Molecular Formula | C89H106N34O7 |
| Molecular Weight | 1764.06 g/mol |
| Exact Mass | 1762.90 |
| IUPAC Name | 2-(5,7-dihydro-[1,3]dioxolo[4,5-f]isoindol-6-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;2-(5,7-dihydropyrrolo[3,4-b]pyrazin-6-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;methane;2-(2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;2-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide |
| SMILES | C.C.C.C.COc1ncc2c(n1)CN(c1nccc(C(=O)Nc3cnccc3N3CCNCC3)n1)C2.Cc1ncc2c(n1)CN(c1nccc(C(=O)Nc3cnccc3N3CCNCC3)n1)C2.O=C(Nc1cnccc1N1CCNCC1)c1ccnc(N2Cc3cc4c(cc3C2)OCO4)n1.O=C(Nc1cnccc1N1CCNCC1)c1ccnc(N2Cc3nccnc3C2)n1 |
| InChI | InChI=1S/C23H23N7O3.C21H23N9O2.C21H23N9O.C20H21N9O.4CH4/c31-22(27-18-11-25-3-2-19(18)29-7-5-24-6-8-29)17-1-4-26-23(28-17)30-12-15-9-20-21(33-14-32-20)10-16(15)13-30;1-32-21-25-10-14-12-30(13-17(14)28-21)20-24-5-2-15(27-20)19(31)26-16-11-23-4-3-18(16)29-8-6-22-7-9-29;1-14-25-10-15-12-30(13-18(15)26-14)21-24-5-2-16(28-21)20(31)27-17-11-23-4-3-19(17)29-8-6-22-7-9-29;30-19(26-15-11-22-3-2-18(15)28-9-7-21-8-10-28)14-1-4-25-20(27-14)29-12-16-17(13-29)24-6-5-23-16;;;;/h1-4,9-11,24H,5-8,12-14H2,(H,27,31);2-5,10-11,22H,6-9,12-13H2,1H3,(H,26,31);2-5,10-11,22H,6-9,12-13H2,1H3,(H,27,31);1-6,11,21H,7-10,12-13H2,(H,26,30);4*1H4 |
| InChIKey | GZVZCEUKSHKCBL-UHFFFAOYSA-N |
| XLogP | 7.17 |
| TPSA | 450.15 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 37 |
| Rotatable Bonds | 17 |
| Heavy Atoms | 130 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1764.06 |
| LogP ≤ 5 | 7.17 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 37 |
Frequently Asked Questions
What is the IUPAC name of 2-(5,7-dihydro-[1,3]dioxolo[4,5-f]isoindol-6-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;2-(5,7-dihydropyrrolo[3,4-b]pyrazin-6-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;methane;2-(2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;2-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide?
The IUPAC name of 2-(5,7-dihydro-[1,3]dioxolo[4,5-f]isoindol-6-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;2-(5,7-dihydropyrrolo[3,4-b]pyrazin-6-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;methane;2-(2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;2-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide (CID 158415631) is 2-(5,7-dihydro-[1,3]dioxolo[4,5-f]isoindol-6-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;2-(5,7-dihydropyrrolo[3,4-b]pyrazin-6-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;methane;2-(2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;2-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide.
What is the SMILES notation for 2-(5,7-dihydro-[1,3]dioxolo[4,5-f]isoindol-6-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;2-(5,7-dihydropyrrolo[3,4-b]pyrazin-6-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;methane;2-(2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;2-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide?
The canonical SMILES for 2-(5,7-dihydro-[1,3]dioxolo[4,5-f]isoindol-6-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;2-(5,7-dihydropyrrolo[3,4-b]pyrazin-6-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;methane;2-(2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;2-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide is C.C.C.C.COc1ncc2c(n1)CN(c1nccc(C(=O)Nc3cnccc3N3CCNCC3)n1)C2.Cc1ncc2c(n1)CN(c1nccc(C(=O)Nc3cnccc3N3CCNCC3)n1)C2.O=C(Nc1cnccc1N1CCNCC1)c1ccnc(N2Cc3cc4c(cc3C2)OCO4)n1.O=C(Nc1cnccc1N1CCNCC1)c1ccnc(N2Cc3nccnc3C2)n1.
What is the InChIKey of 2-(5,7-dihydro-[1,3]dioxolo[4,5-f]isoindol-6-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;2-(5,7-dihydropyrrolo[3,4-b]pyrazin-6-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;methane;2-(2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;2-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide?
The InChIKey is GZVZCEUKSHKCBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7O3.C21H23N9O2.C21H23N9O.C20H21N9O.4CH4/c31-22(27-18-11-25-3-2-19(18)29-7-5-24-6-8-29)17-1-4-26-23(28-17)30-12-15-9-20-21(33-14-32-20)10-16(15)13-30;1-32-21-25-10-14-12-30(13-17(14)28-21)20-24-5-2-15(27-20)19(31)26-16-11-23-4-3-18(16)29-8-6-22-7-9-29;1-14-25-10-15-12-30(13-18(15)26-14)21-24-5-2-16(28-21)20(31)27-17-11-23-4-3-19(17)29-8-6-22-7-9-29;30-19(26-15-11-22-3-2-18(15)28-9-7-21-8-10-28)14-1-4-25-20(27-14)29-12-16-17(13-29)24-6-5-23-16;;;;/h1-4,9-11,24H,5-8,12-14H2,(H,27,31);2-5,10-11,22H,6-9,12-13H2,1H3,(H,26,31);2-5,10-11,22H,6-9,12-13H2,1H3,(H,27,31);1-6,11,21H,7-10,12-13H2,(H,26,30);4*1H4.
What are the key properties of 2-(5,7-dihydro-[1,3]dioxolo[4,5-f]isoindol-6-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;2-(5,7-dihydropyrrolo[3,4-b]pyrazin-6-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;methane;2-(2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;2-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide?
2-(5,7-dihydro-[1,3]dioxolo[4,5-f]isoindol-6-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;2-(5,7-dihydropyrrolo[3,4-b]pyrazin-6-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;methane;2-(2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;2-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide has a molecular weight of 1764.06 g/mol, XLogP of 7.17, 17 rotatable bonds, 8 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,7-dihydro-[1,3]dioxolo[4,5-f]isoindol-6-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;2-(5,7-dihydropyrrolo[3,4-b]pyrazin-6-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;methane;2-(2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;2-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 158415631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158415631 — identifiers, structure, computed properties (public domain)
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