About 4-[4-[6-chloro-2-[[5-(difluoromethyl)-1-propan-2-ylpyrazol-4-yl]amino]quinazolin-7-yl]piperazin-1-yl]-4-methyloxolan-3-ol
4-[4-[6-chloro-2-[[5-(difluoromethyl)-1-propan-2-ylpyrazol-4-yl]amino]quinazolin-7-yl]piperazin-1-yl]-4-methyloxolan-3-ol (PubChem CID 162747905) has the molecular formula C24H30ClF2N7O2
and a molecular weight of 522.00 g/mol. Its IUPAC name is 4-[4-[6-chloro-2-[[5-(difluoromethyl)-1-propan-2-ylpyrazol-4-yl]amino]quinazolin-7-yl]piperazin-1-yl]-4-methyloxolan-3-ol.
Molecular Properties
| Compound Name | 4-[4-[6-chloro-2-[[5-(difluoromethyl)-1-propan-2-ylpyrazol-4-yl]amino]quinazolin-7-yl]piperazin-1-yl]-4-methyloxolan-3-ol |
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| PubChem CID | 162747905 |
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| Molecular Formula | C24H30ClF2N7O2 |
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| Molecular Weight | 522.00 g/mol |
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| Exact Mass | 521.21 |
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| IUPAC Name | 4-[4-[6-chloro-2-[[5-(difluoromethyl)-1-propan-2-ylpyrazol-4-yl]amino]quinazolin-7-yl]piperazin-1-yl]-4-methyloxolan-3-ol |
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| SMILES | CC(C)n1ncc(Nc2ncc3cc(Cl)c(N4CCN(C5(C)COCC5O)CC4)cc3n2)c1C(F)F |
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| InChI | InChI=1S/C24H30ClF2N7O2/c1-14(2)34-21(22(26)27)18(11-29-34)31-23-28-10-15-8-16(25)19(9-17(15)30-23)32-4-6-33(7-5-32)24(3)13-36-12-20(24)35/h8-11,14,20,22,35H,4-7,12-13H2,1-3H3,(H,28,30,31) |
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| InChIKey | RJMDGRABWWOOKW-UHFFFAOYSA-N |
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| XLogP | 4.01 |
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| TPSA | 91.57 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 522.00 |
| LogP ≤ 5 | 4.01 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Analyze 4-[4-[6-chloro-2-[[5-(difluoromethyl)-1-propan-2-ylpyrazol-4-yl]amino]quinazolin-7-yl]piperazin-1-yl]-4-methyloxolan-3-ol with MolForge
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Frequently Asked Questions
What is the IUPAC name of 4-[4-[6-chloro-2-[[5-(difluoromethyl)-1-propan-2-ylpyrazol-4-yl]amino]quinazolin-7-yl]piperazin-1-yl]-4-methyloxolan-3-ol?
The IUPAC name of 4-[4-[6-chloro-2-[[5-(difluoromethyl)-1-propan-2-ylpyrazol-4-yl]amino]quinazolin-7-yl]piperazin-1-yl]-4-methyloxolan-3-ol (CID 162747905) is 4-[4-[6-chloro-2-[[5-(difluoromethyl)-1-propan-2-ylpyrazol-4-yl]amino]quinazolin-7-yl]piperazin-1-yl]-4-methyloxolan-3-ol.
What is the SMILES notation for 4-[4-[6-chloro-2-[[5-(difluoromethyl)-1-propan-2-ylpyrazol-4-yl]amino]quinazolin-7-yl]piperazin-1-yl]-4-methyloxolan-3-ol?
The canonical SMILES for 4-[4-[6-chloro-2-[[5-(difluoromethyl)-1-propan-2-ylpyrazol-4-yl]amino]quinazolin-7-yl]piperazin-1-yl]-4-methyloxolan-3-ol is CC(C)n1ncc(Nc2ncc3cc(Cl)c(N4CCN(C5(C)COCC5O)CC4)cc3n2)c1C(F)F.
What is the InChIKey of 4-[4-[6-chloro-2-[[5-(difluoromethyl)-1-propan-2-ylpyrazol-4-yl]amino]quinazolin-7-yl]piperazin-1-yl]-4-methyloxolan-3-ol?
The InChIKey is RJMDGRABWWOOKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClF2N7O2/c1-14(2)34-21(22(26)27)18(11-29-34)31-23-28-10-15-8-16(25)19(9-17(15)30-23)32-4-6-33(7-5-32)24(3)13-36-12-20(24)35/h8-11,14,20,22,35H,4-7,12-13H2,1-3H3,(H,28,30,31).
What are the key properties of 4-[4-[6-chloro-2-[[5-(difluoromethyl)-1-propan-2-ylpyrazol-4-yl]amino]quinazolin-7-yl]piperazin-1-yl]-4-methyloxolan-3-ol?
4-[4-[6-chloro-2-[[5-(difluoromethyl)-1-propan-2-ylpyrazol-4-yl]amino]quinazolin-7-yl]piperazin-1-yl]-4-methyloxolan-3-ol has a molecular weight of 522.00 g/mol, XLogP of 4.01, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-chloro-2-[[5-(difluoromethyl)-1-propan-2-ylpyrazol-4-yl]amino]quinazolin-7-yl]piperazin-1-yl]-4-methyloxolan-3-ol is sourced from PubChem (CID 162747905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).