(3S,4S)-4-methoxy-1-[4-[[8-[(2S)-2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-3-ol
C29H37N9O2 — CID 166546561
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(3S,4S)-4-methoxy-1-[4-[[8-[(2S)-2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-3-ol
SMILESCO[C@H]1CCN(c2nccc(Nc3cc4c(C(C)C)ccc(N5CC(c6nncn6C)[C@@H]5C)c4cn3)n2)C[C@@H]1O
InChIInChI=1S/C29H37N9O2/c1-17(2)19-6-7-23(38-14-22(18(38)3)28-35-32-16-36(28)4)21-13-31-27(12-20(19)21)33-26-8-10-30-29(34-26)37-11-9-25(40-5)24(39)15-37/h6-8,10,12-13,16-18,22,24-25,39H,9,11,14-15H2,1-5H3,(H,30,31,33,34)/t18-,22?,24-,25-/m0/s1
InChIKeyYHHYOBDAUCTJKR-BMYBADIKSA-N
MW543.68 g/mol
LogP3.60
Rot. Bonds7
About (3S,4S)-4-methoxy-1-[4-[[8-[(2S)-2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-3-ol
(3S,4S)-4-methoxy-1-[4-[[8-[(2S)-2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-3-ol (PubChem CID 166546561) has the molecular formula C29H37N9O2 and a molecular weight of 543.68 g/mol. Its IUPAC name is (3S,4S)-4-methoxy-1-[4-[[8-[(2S)-2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-3-ol.
Molecular Properties
| Compound Name | (3S,4S)-4-methoxy-1-[4-[[8-[(2S)-2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-3-ol |
|---|---|
| PubChem CID | 166546561 |
| Molecular Formula | C29H37N9O2 |
| Molecular Weight | 543.68 g/mol |
| Exact Mass | 543.31 |
| IUPAC Name | (3S,4S)-4-methoxy-1-[4-[[8-[(2S)-2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-3-ol |
| SMILES | CO[C@H]1CCN(c2nccc(Nc3cc4c(C(C)C)ccc(N5CC(c6nncn6C)[C@@H]5C)c4cn3)n2)C[C@@H]1O |
| InChI | InChI=1S/C29H37N9O2/c1-17(2)19-6-7-23(38-14-22(18(38)3)28-35-32-16-36(28)4)21-13-31-27(12-20(19)21)33-26-8-10-30-29(34-26)37-11-9-25(40-5)24(39)15-37/h6-8,10,12-13,16-18,22,24-25,39H,9,11,14-15H2,1-5H3,(H,30,31,33,34)/t18-,22?,24-,25-/m0/s1 |
| InChIKey | YHHYOBDAUCTJKR-BMYBADIKSA-N |
| XLogP | 3.60 |
| TPSA | 117.35 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 11 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 40 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 543.68 |
| LogP ≤ 5 | 3.60 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 11 |
Frequently Asked Questions
What is the IUPAC name of (3S,4S)-4-methoxy-1-[4-[[8-[(2S)-2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-3-ol?
The IUPAC name of (3S,4S)-4-methoxy-1-[4-[[8-[(2S)-2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-3-ol (CID 166546561) is (3S,4S)-4-methoxy-1-[4-[[8-[(2S)-2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-3-ol.
What is the SMILES notation for (3S,4S)-4-methoxy-1-[4-[[8-[(2S)-2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-3-ol?
The canonical SMILES for (3S,4S)-4-methoxy-1-[4-[[8-[(2S)-2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-3-ol is CO[C@H]1CCN(c2nccc(Nc3cc4c(C(C)C)ccc(N5CC(c6nncn6C)[C@@H]5C)c4cn3)n2)C[C@@H]1O.
What is the InChIKey of (3S,4S)-4-methoxy-1-[4-[[8-[(2S)-2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-3-ol?
The InChIKey is YHHYOBDAUCTJKR-BMYBADIKSA-N. The full InChI is InChI=1S/C29H37N9O2/c1-17(2)19-6-7-23(38-14-22(18(38)3)28-35-32-16-36(28)4)21-13-31-27(12-20(19)21)33-26-8-10-30-29(34-26)37-11-9-25(40-5)24(39)15-37/h6-8,10,12-13,16-18,22,24-25,39H,9,11,14-15H2,1-5H3,(H,30,31,33,34)/t18-,22?,24-,25-/m0/s1.
What are the key properties of (3S,4S)-4-methoxy-1-[4-[[8-[(2S)-2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-3-ol?
(3S,4S)-4-methoxy-1-[4-[[8-[(2S)-2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-3-ol has a molecular weight of 543.68 g/mol, XLogP of 3.60, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-methoxy-1-[4-[[8-[(2S)-2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-3-ol is sourced from PubChem (CID 166546561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.
Sources
- PubChem CID 166546561 — identifiers, structure, computed properties (public domain)
How this page is built: methodology · editorial policy & corrections.
For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.