4-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-(4-morpholin-4-ylcyclohexyl)-3-[2-(1,3-oxazol-2-yl)ethoxy]pyrazol-4-yl]pyrimidin-2-amine
C32H38ClN11O4 — CID 153467257
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC4-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-(4-morpholin-4-ylcyclohexyl)-3-[2-(1,3-oxazol-2-yl)ethoxy]pyrazol-4-yl]pyrimidin-2-amine
SMILESC[C@@H](Cn1cnnn1)Oc1cc(-c2ccnc(Nc3cn(C4CCC(N5CCOCC5)CC4)nc3OCCc3ncco3)n2)ccc1Cl
InChIInChI=1S/C32H38ClN11O4/c1-22(19-43-21-36-40-41-43)48-29-18-23(2-7-26(29)33)27-8-10-35-32(37-27)38-28-20-44(39-31(28)47-14-9-30-34-11-15-46-30)25-5-3-24(4-6-25)42-12-16-45-17-13-42/h2,7-8,10-11,15,18,20-22,24-25H,3-6,9,12-14,16-17,19H2,1H3,(H,35,37,38)/t22-,24?,25?/m0/s1
InChIKeyBWNNGGZNAUTUBV-BSSNWTCHSA-N
MW676.18 g/mol
LogP4.62
Rot. Bonds13
About 4-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-(4-morpholin-4-ylcyclohexyl)-3-[2-(1,3-oxazol-2-yl)ethoxy]pyrazol-4-yl]pyrimidin-2-amine
4-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-(4-morpholin-4-ylcyclohexyl)-3-[2-(1,3-oxazol-2-yl)ethoxy]pyrazol-4-yl]pyrimidin-2-amine (PubChem CID 153467257) has the molecular formula C32H38ClN11O4 and a molecular weight of 676.18 g/mol. Its IUPAC name is 4-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-(4-morpholin-4-ylcyclohexyl)-3-[2-(1,3-oxazol-2-yl)ethoxy]pyrazol-4-yl]pyrimidin-2-amine.
Molecular Properties
| Compound Name | 4-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-(4-morpholin-4-ylcyclohexyl)-3-[2-(1,3-oxazol-2-yl)ethoxy]pyrazol-4-yl]pyrimidin-2-amine |
|---|---|
| PubChem CID | 153467257 |
| Molecular Formula | C32H38ClN11O4 |
| Molecular Weight | 676.18 g/mol |
| Exact Mass | 675.28 |
| IUPAC Name | 4-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-(4-morpholin-4-ylcyclohexyl)-3-[2-(1,3-oxazol-2-yl)ethoxy]pyrazol-4-yl]pyrimidin-2-amine |
| SMILES | C[C@@H](Cn1cnnn1)Oc1cc(-c2ccnc(Nc3cn(C4CCC(N5CCOCC5)CC4)nc3OCCc3ncco3)n2)ccc1Cl |
| InChI | InChI=1S/C32H38ClN11O4/c1-22(19-43-21-36-40-41-43)48-29-18-23(2-7-26(29)33)27-8-10-35-32(37-27)38-28-20-44(39-31(28)47-14-9-30-34-11-15-46-30)25-5-3-24(4-6-25)42-12-16-45-17-13-42/h2,7-8,10-11,15,18,20-22,24-25H,3-6,9,12-14,16-17,19H2,1H3,(H,35,37,38)/t22-,24?,25?/m0/s1 |
| InChIKey | BWNNGGZNAUTUBV-BSSNWTCHSA-N |
| XLogP | 4.62 |
| TPSA | 156.19 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 15 |
| Rotatable Bonds | 13 |
| Heavy Atoms | 48 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 676.18 |
| LogP ≤ 5 | 4.62 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 15 |
Frequently Asked Questions
What is the IUPAC name of 4-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-(4-morpholin-4-ylcyclohexyl)-3-[2-(1,3-oxazol-2-yl)ethoxy]pyrazol-4-yl]pyrimidin-2-amine?
The IUPAC name of 4-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-(4-morpholin-4-ylcyclohexyl)-3-[2-(1,3-oxazol-2-yl)ethoxy]pyrazol-4-yl]pyrimidin-2-amine (CID 153467257) is 4-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-(4-morpholin-4-ylcyclohexyl)-3-[2-(1,3-oxazol-2-yl)ethoxy]pyrazol-4-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-(4-morpholin-4-ylcyclohexyl)-3-[2-(1,3-oxazol-2-yl)ethoxy]pyrazol-4-yl]pyrimidin-2-amine?
The canonical SMILES for 4-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-(4-morpholin-4-ylcyclohexyl)-3-[2-(1,3-oxazol-2-yl)ethoxy]pyrazol-4-yl]pyrimidin-2-amine is C[C@@H](Cn1cnnn1)Oc1cc(-c2ccnc(Nc3cn(C4CCC(N5CCOCC5)CC4)nc3OCCc3ncco3)n2)ccc1Cl.
What is the InChIKey of 4-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-(4-morpholin-4-ylcyclohexyl)-3-[2-(1,3-oxazol-2-yl)ethoxy]pyrazol-4-yl]pyrimidin-2-amine?
The InChIKey is BWNNGGZNAUTUBV-BSSNWTCHSA-N. The full InChI is InChI=1S/C32H38ClN11O4/c1-22(19-43-21-36-40-41-43)48-29-18-23(2-7-26(29)33)27-8-10-35-32(37-27)38-28-20-44(39-31(28)47-14-9-30-34-11-15-46-30)25-5-3-24(4-6-25)42-12-16-45-17-13-42/h2,7-8,10-11,15,18,20-22,24-25H,3-6,9,12-14,16-17,19H2,1H3,(H,35,37,38)/t22-,24?,25?/m0/s1.
What are the key properties of 4-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-(4-morpholin-4-ylcyclohexyl)-3-[2-(1,3-oxazol-2-yl)ethoxy]pyrazol-4-yl]pyrimidin-2-amine?
4-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-(4-morpholin-4-ylcyclohexyl)-3-[2-(1,3-oxazol-2-yl)ethoxy]pyrazol-4-yl]pyrimidin-2-amine has a molecular weight of 676.18 g/mol, XLogP of 4.62, 13 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-(4-morpholin-4-ylcyclohexyl)-3-[2-(1,3-oxazol-2-yl)ethoxy]pyrazol-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 153467257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 153467257 — identifiers, structure, computed properties (public domain)
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