4-[(3-methyloxetan-3-yl)methoxy]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidine;5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(oxan-2-ylmethoxy)pyrimidine;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(piperidin-4-ylmethyl)pyrimidin-4-amine
C71H78N20O4 — CID 162190601
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC4-[(3-methyloxetan-3-yl)methoxy]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidine;5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(oxan-2-ylmethoxy)pyrimidine;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(piperidin-4-ylmethyl)pyrimidin-4-amine
SMILESCn1cc(-c2cccc(-c3ncc(-c4ccn(C)n4)c(OCC4CCCCO4)n3)c2)cn1.Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NCC4CCNCC4)n3)c2)cn1.Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(OCC4(C)COC4)n3)c2)cn1
InChIInChI=1S/C24H28N8.C24H26N6O2.C23H24N6O2/c1-31-15-20(12-28-31)18-4-3-5-19(10-18)23-27-14-22(21-13-29-32(2)16-21)24(30-23)26-11-17-6-8-25-9-7-17;1-29-10-9-22(28-29)21-14-25-23(27-24(21)32-16-20-8-3-4-11-31-20)18-7-5-6-17(12-18)19-13-26-30(2)15-19;1-23(13-30-14-23)15-31-22-20(19-9-26-29(3)12-19)10-24-21(27-22)17-6-4-5-16(7-17)18-8-25-28(2)11-18/h3-5,10,12-17,25H,6-9,11H2,1-2H3,(H,26,27,30);5-7,9-10,12-15,20H,3-4,8,11,16H2,1-2H3;4-12H,13-15H2,1-3H3
InChIKeyZQGCNCFWYOEOSR-UHFFFAOYSA-N
MW1275.54 g/mol
LogP10.61
Rot. Bonds18
About 4-[(3-methyloxetan-3-yl)methoxy]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidine;5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(oxan-2-ylmethoxy)pyrimidine;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(piperidin-4-ylmethyl)pyrimidin-4-amine
4-[(3-methyloxetan-3-yl)methoxy]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidine;5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(oxan-2-ylmethoxy)pyrimidine;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(piperidin-4-ylmethyl)pyrimidin-4-amine (PubChem CID 162190601) has the molecular formula C71H78N20O4 and a molecular weight of 1275.54 g/mol. Its IUPAC name is 4-[(3-methyloxetan-3-yl)methoxy]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidine;5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(oxan-2-ylmethoxy)pyrimidine;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(piperidin-4-ylmethyl)pyrimidin-4-amine.
Molecular Properties
| Compound Name | 4-[(3-methyloxetan-3-yl)methoxy]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidine;5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(oxan-2-ylmethoxy)pyrimidine;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(piperidin-4-ylmethyl)pyrimidin-4-amine |
|---|---|
| PubChem CID | 162190601 |
| Molecular Formula | C71H78N20O4 |
| Molecular Weight | 1275.54 g/mol |
| Exact Mass | 1274.65 |
| IUPAC Name | 4-[(3-methyloxetan-3-yl)methoxy]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidine;5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(oxan-2-ylmethoxy)pyrimidine;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(piperidin-4-ylmethyl)pyrimidin-4-amine |
| SMILES | Cn1cc(-c2cccc(-c3ncc(-c4ccn(C)n4)c(OCC4CCCCO4)n3)c2)cn1.Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NCC4CCNCC4)n3)c2)cn1.Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(OCC4(C)COC4)n3)c2)cn1 |
| InChI | InChI=1S/C24H28N8.C24H26N6O2.C23H24N6O2/c1-31-15-20(12-28-31)18-4-3-5-19(10-18)23-27-14-22(21-13-29-32(2)16-21)24(30-23)26-11-17-6-8-25-9-7-17;1-29-10-9-22(28-29)21-14-25-23(27-24(21)32-16-20-8-3-4-11-31-20)18-7-5-6-17(12-18)19-13-26-30(2)15-19;1-23(13-30-14-23)15-31-22-20(19-9-26-29(3)12-19)10-24-21(27-22)17-6-4-5-16(7-17)18-8-25-28(2)11-18/h3-5,10,12-17,25H,6-9,11H2,1-2H3,(H,26,27,30);5-7,9-10,12-15,20H,3-4,8,11,16H2,1-2H3;4-12H,13-15H2,1-3H3 |
| InChIKey | ZQGCNCFWYOEOSR-UHFFFAOYSA-N |
| XLogP | 10.61 |
| TPSA | 245.24 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 24 |
| Rotatable Bonds | 18 |
| Heavy Atoms | 95 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1275.54 |
| LogP ≤ 5 | 10.61 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 24 |
Frequently Asked Questions
What is the IUPAC name of 4-[(3-methyloxetan-3-yl)methoxy]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidine;5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(oxan-2-ylmethoxy)pyrimidine;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(piperidin-4-ylmethyl)pyrimidin-4-amine?
The IUPAC name of 4-[(3-methyloxetan-3-yl)methoxy]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidine;5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(oxan-2-ylmethoxy)pyrimidine;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(piperidin-4-ylmethyl)pyrimidin-4-amine (CID 162190601) is 4-[(3-methyloxetan-3-yl)methoxy]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidine;5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(oxan-2-ylmethoxy)pyrimidine;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(piperidin-4-ylmethyl)pyrimidin-4-amine.
What is the SMILES notation for 4-[(3-methyloxetan-3-yl)methoxy]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidine;5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(oxan-2-ylmethoxy)pyrimidine;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(piperidin-4-ylmethyl)pyrimidin-4-amine?
The canonical SMILES for 4-[(3-methyloxetan-3-yl)methoxy]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidine;5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(oxan-2-ylmethoxy)pyrimidine;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(piperidin-4-ylmethyl)pyrimidin-4-amine is Cn1cc(-c2cccc(-c3ncc(-c4ccn(C)n4)c(OCC4CCCCO4)n3)c2)cn1.Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NCC4CCNCC4)n3)c2)cn1.Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(OCC4(C)COC4)n3)c2)cn1.
What is the InChIKey of 4-[(3-methyloxetan-3-yl)methoxy]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidine;5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(oxan-2-ylmethoxy)pyrimidine;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(piperidin-4-ylmethyl)pyrimidin-4-amine?
The InChIKey is ZQGCNCFWYOEOSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N8.C24H26N6O2.C23H24N6O2/c1-31-15-20(12-28-31)18-4-3-5-19(10-18)23-27-14-22(21-13-29-32(2)16-21)24(30-23)26-11-17-6-8-25-9-7-17;1-29-10-9-22(28-29)21-14-25-23(27-24(21)32-16-20-8-3-4-11-31-20)18-7-5-6-17(12-18)19-13-26-30(2)15-19;1-23(13-30-14-23)15-31-22-20(19-9-26-29(3)12-19)10-24-21(27-22)17-6-4-5-16(7-17)18-8-25-28(2)11-18/h3-5,10,12-17,25H,6-9,11H2,1-2H3,(H,26,27,30);5-7,9-10,12-15,20H,3-4,8,11,16H2,1-2H3;4-12H,13-15H2,1-3H3.
What are the key properties of 4-[(3-methyloxetan-3-yl)methoxy]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidine;5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(oxan-2-ylmethoxy)pyrimidine;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(piperidin-4-ylmethyl)pyrimidin-4-amine?
4-[(3-methyloxetan-3-yl)methoxy]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidine;5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(oxan-2-ylmethoxy)pyrimidine;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(piperidin-4-ylmethyl)pyrimidin-4-amine has a molecular weight of 1275.54 g/mol, XLogP of 10.61, 18 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methyloxetan-3-yl)methoxy]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidine;5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(oxan-2-ylmethoxy)pyrimidine;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(piperidin-4-ylmethyl)pyrimidin-4-amine is sourced from PubChem (CID 162190601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 162190601 — identifiers, structure, computed properties (public domain)
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