5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(morpholin-2-ylmethyl)pyrimidin-4-amine;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(oxolan-2-ylmethoxy)pyrimidine;(3S,4R)-4-[[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]piperidin-3-ol;5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[(3S)-pyrrolidin-3-yl]pyrimidin-4-amine
C92H102N30O4 — CID 159725973
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(morpholin-2-ylmethyl)pyrimidin-4-amine;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(oxolan-2-ylmethoxy)pyrimidine;(3S,4R)-4-[[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]piperidin-3-ol;5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[(3S)-pyrrolidin-3-yl]pyrimidin-4-amine
SMILESCn1cc(-c2cccc(-c3ncc(-c4ccn(C)n4)c(NCC4CNCCO4)n3)c2)cn1.Cn1cc(-c2cccc(-c3ncc(-c4ccn(C)n4)c(NC[C@H]4CCNC[C@H]4O)n3)c2)cn1.Cn1cc(-c2cccc(-c3ncc(-c4ccn(C)n4)c(N[C@H]4CCNC4)n3)c2)cn1.Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(OCC4CCCO4)n3)c2)cn1
InChIInChI=1S/C24H28N8O.C23H26N8O.C23H24N6O2.C22H24N8/c1-31-9-7-21(30-31)20-13-27-23(29-24(20)26-11-18-6-8-25-14-22(18)33)17-5-3-4-16(10-17)19-12-28-32(2)15-19;1-30-8-6-21(29-30)20-14-26-22(28-23(20)25-13-19-12-24-7-9-32-19)17-5-3-4-16(10-17)18-11-27-31(2)15-18;1-28-13-18(10-25-28)16-5-3-6-17(9-16)22-24-12-21(19-11-26-29(2)14-19)23(27-22)31-15-20-7-4-8-30-20;1-29-9-7-20(28-29)19-13-24-21(27-22(19)26-18-6-8-23-12-18)16-5-3-4-15(10-16)17-11-25-30(2)14-17/h3-5,7,9-10,12-13,15,18,22,25,33H,6,8,11,14H2,1-2H3,(H,26,27,29);3-6,8,10-11,14-15,19,24H,7,9,12-13H2,1-2H3,(H,25,26,28);3,5-6,9-14,20H,4,7-8,15H2,1-2H3;3-5,7,9-11,13-14,18,23H,6,8,12H2,1-2H3,(H,24,26,27)/t18-,22-;;;18-/m1..0/s1
InChIKeyNAQFOXGBKCSVLV-XRIRJOJCSA-N
MW1692.03 g/mol
LogP10.89
Rot. Bonds23
About 5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(morpholin-2-ylmethyl)pyrimidin-4-amine;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(oxolan-2-ylmethoxy)pyrimidine;(3S,4R)-4-[[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]piperidin-3-ol;5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[(3S)-pyrrolidin-3-yl]pyrimidin-4-amine
5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(morpholin-2-ylmethyl)pyrimidin-4-amine;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(oxolan-2-ylmethoxy)pyrimidine;(3S,4R)-4-[[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]piperidin-3-ol;5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[(3S)-pyrrolidin-3-yl]pyrimidin-4-amine (PubChem CID 159725973) has the molecular formula C92H102N30O4 and a molecular weight of 1692.03 g/mol. Its IUPAC name is 5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(morpholin-2-ylmethyl)pyrimidin-4-amine;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(oxolan-2-ylmethoxy)pyrimidine;(3S,4R)-4-[[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]piperidin-3-ol;5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[(3S)-pyrrolidin-3-yl]pyrimidin-4-amine.
Molecular Properties
| Compound Name | 5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(morpholin-2-ylmethyl)pyrimidin-4-amine;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(oxolan-2-ylmethoxy)pyrimidine;(3S,4R)-4-[[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]piperidin-3-ol;5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[(3S)-pyrrolidin-3-yl]pyrimidin-4-amine |
|---|---|
| PubChem CID | 159725973 |
| Molecular Formula | C92H102N30O4 |
| Molecular Weight | 1692.03 g/mol |
| Exact Mass | 1690.87 |
| IUPAC Name | 5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(morpholin-2-ylmethyl)pyrimidin-4-amine;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(oxolan-2-ylmethoxy)pyrimidine;(3S,4R)-4-[[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]piperidin-3-ol;5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[(3S)-pyrrolidin-3-yl]pyrimidin-4-amine |
| SMILES | Cn1cc(-c2cccc(-c3ncc(-c4ccn(C)n4)c(NCC4CNCCO4)n3)c2)cn1.Cn1cc(-c2cccc(-c3ncc(-c4ccn(C)n4)c(NC[C@H]4CCNC[C@H]4O)n3)c2)cn1.Cn1cc(-c2cccc(-c3ncc(-c4ccn(C)n4)c(N[C@H]4CCNC4)n3)c2)cn1.Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(OCC4CCCO4)n3)c2)cn1 |
| InChI | InChI=1S/C24H28N8O.C23H26N8O.C23H24N6O2.C22H24N8/c1-31-9-7-21(30-31)20-13-27-23(29-24(20)26-11-18-6-8-25-14-22(18)33)17-5-3-4-16(10-17)19-12-28-32(2)15-19;1-30-8-6-21(29-30)20-14-26-22(28-23(20)25-13-19-12-24-7-9-32-19)17-5-3-4-16(10-17)18-11-27-31(2)15-18;1-28-13-18(10-25-28)16-5-3-6-17(9-16)22-24-12-21(19-11-26-29(2)14-19)23(27-22)31-15-20-7-4-8-30-20;1-29-9-7-20(28-29)19-13-24-21(27-22(19)26-18-6-8-23-12-18)16-5-3-4-15(10-16)17-11-25-30(2)14-17/h3-5,7,9-10,12-13,15,18,22,25,33H,6,8,11,14H2,1-2H3,(H,26,27,29);3-6,8,10-11,14-15,19,24H,7,9,12-13H2,1-2H3,(H,25,26,28);3,5-6,9-14,20H,4,7-8,15H2,1-2H3;3-5,7,9-11,13-14,18,23H,6,8,12H2,1-2H3,(H,24,26,27)/t18-,22-;;;18-/m1..0/s1 |
| InChIKey | NAQFOXGBKCSVLV-XRIRJOJCSA-N |
| XLogP | 10.89 |
| TPSA | 365.78 Ų |
| H-Bond Donors | 7 |
| H-Bond Acceptors | 34 |
| Rotatable Bonds | 23 |
| Heavy Atoms | 126 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1692.03 |
| LogP ≤ 5 | 10.89 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 34 |
Frequently Asked Questions
What is the IUPAC name of 5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(morpholin-2-ylmethyl)pyrimidin-4-amine;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(oxolan-2-ylmethoxy)pyrimidine;(3S,4R)-4-[[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]piperidin-3-ol;5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[(3S)-pyrrolidin-3-yl]pyrimidin-4-amine?
The IUPAC name of 5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(morpholin-2-ylmethyl)pyrimidin-4-amine;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(oxolan-2-ylmethoxy)pyrimidine;(3S,4R)-4-[[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]piperidin-3-ol;5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[(3S)-pyrrolidin-3-yl]pyrimidin-4-amine (CID 159725973) is 5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(morpholin-2-ylmethyl)pyrimidin-4-amine;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(oxolan-2-ylmethoxy)pyrimidine;(3S,4R)-4-[[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]piperidin-3-ol;5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[(3S)-pyrrolidin-3-yl]pyrimidin-4-amine.
What is the SMILES notation for 5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(morpholin-2-ylmethyl)pyrimidin-4-amine;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(oxolan-2-ylmethoxy)pyrimidine;(3S,4R)-4-[[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]piperidin-3-ol;5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[(3S)-pyrrolidin-3-yl]pyrimidin-4-amine?
The canonical SMILES for 5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(morpholin-2-ylmethyl)pyrimidin-4-amine;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(oxolan-2-ylmethoxy)pyrimidine;(3S,4R)-4-[[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]piperidin-3-ol;5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[(3S)-pyrrolidin-3-yl]pyrimidin-4-amine is Cn1cc(-c2cccc(-c3ncc(-c4ccn(C)n4)c(NCC4CNCCO4)n3)c2)cn1.Cn1cc(-c2cccc(-c3ncc(-c4ccn(C)n4)c(NC[C@H]4CCNC[C@H]4O)n3)c2)cn1.Cn1cc(-c2cccc(-c3ncc(-c4ccn(C)n4)c(N[C@H]4CCNC4)n3)c2)cn1.Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(OCC4CCCO4)n3)c2)cn1.
What is the InChIKey of 5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(morpholin-2-ylmethyl)pyrimidin-4-amine;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(oxolan-2-ylmethoxy)pyrimidine;(3S,4R)-4-[[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]piperidin-3-ol;5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[(3S)-pyrrolidin-3-yl]pyrimidin-4-amine?
The InChIKey is NAQFOXGBKCSVLV-XRIRJOJCSA-N. The full InChI is InChI=1S/C24H28N8O.C23H26N8O.C23H24N6O2.C22H24N8/c1-31-9-7-21(30-31)20-13-27-23(29-24(20)26-11-18-6-8-25-14-22(18)33)17-5-3-4-16(10-17)19-12-28-32(2)15-19;1-30-8-6-21(29-30)20-14-26-22(28-23(20)25-13-19-12-24-7-9-32-19)17-5-3-4-16(10-17)18-11-27-31(2)15-18;1-28-13-18(10-25-28)16-5-3-6-17(9-16)22-24-12-21(19-11-26-29(2)14-19)23(27-22)31-15-20-7-4-8-30-20;1-29-9-7-20(28-29)19-13-24-21(27-22(19)26-18-6-8-23-12-18)16-5-3-4-15(10-16)17-11-25-30(2)14-17/h3-5,7,9-10,12-13,15,18,22,25,33H,6,8,11,14H2,1-2H3,(H,26,27,29);3-6,8,10-11,14-15,19,24H,7,9,12-13H2,1-2H3,(H,25,26,28);3,5-6,9-14,20H,4,7-8,15H2,1-2H3;3-5,7,9-11,13-14,18,23H,6,8,12H2,1-2H3,(H,24,26,27)/t18-,22-;;;18-/m1..0/s1.
What are the key properties of 5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(morpholin-2-ylmethyl)pyrimidin-4-amine;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(oxolan-2-ylmethoxy)pyrimidine;(3S,4R)-4-[[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]piperidin-3-ol;5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[(3S)-pyrrolidin-3-yl]pyrimidin-4-amine?
5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(morpholin-2-ylmethyl)pyrimidin-4-amine;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(oxolan-2-ylmethoxy)pyrimidine;(3S,4R)-4-[[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]piperidin-3-ol;5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[(3S)-pyrrolidin-3-yl]pyrimidin-4-amine has a molecular weight of 1692.03 g/mol, XLogP of 10.89, 23 rotatable bonds, 7 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(morpholin-2-ylmethyl)pyrimidin-4-amine;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(oxolan-2-ylmethoxy)pyrimidine;(3S,4R)-4-[[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]piperidin-3-ol;5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[(3S)-pyrrolidin-3-yl]pyrimidin-4-amine is sourced from PubChem (CID 159725973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159725973 — identifiers, structure, computed properties (public domain)
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