About 1-[4-[4-[2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]furo[3,4-d]pyrimidin-7-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
1-[4-[4-[2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]furo[3,4-d]pyrimidin-7-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 71266772) has the molecular formula C30H24ClN3O3
and a molecular weight of 509.99 g/mol. Its IUPAC name is 1-[4-[4-[2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]furo[3,4-d]pyrimidin-7-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.
Molecular Properties
| Compound Name | 1-[4-[4-[2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]furo[3,4-d]pyrimidin-7-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid |
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| PubChem CID | 71266772 |
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| Molecular Formula | C30H24ClN3O3 |
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| Molecular Weight | 509.99 g/mol |
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| Exact Mass | 509.15 |
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| IUPAC Name | 1-[4-[4-[2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]furo[3,4-d]pyrimidin-7-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid |
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| SMILES | C[C@@H](Nc1ncc2coc(-c3ccc(-c4ccc(C5(C(=O)O)CC5)cc4)cc3)c2n1)c1ccccc1Cl |
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| InChI | InChI=1S/C30H24ClN3O3/c1-18(24-4-2-3-5-25(24)31)33-29-32-16-22-17-37-27(26(22)34-29)21-8-6-19(7-9-21)20-10-12-23(13-11-20)30(14-15-30)28(35)36/h2-13,16-18H,14-15H2,1H3,(H,33,34)(H,35,36)/t18-/m1/s1 |
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| InChIKey | LNTUXXWTHBXUEO-GOSISDBHSA-N |
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| XLogP | 7.50 |
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| TPSA | 88.25 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 509.99 |
| LogP ≤ 5 | 7.50 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of 1-[4-[4-[2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]furo[3,4-d]pyrimidin-7-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-[4-[2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]furo[3,4-d]pyrimidin-7-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 71266772) is 1-[4-[4-[2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]furo[3,4-d]pyrimidin-7-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[4-[2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]furo[3,4-d]pyrimidin-7-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-[4-[2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]furo[3,4-d]pyrimidin-7-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is C[C@@H](Nc1ncc2coc(-c3ccc(-c4ccc(C5(C(=O)O)CC5)cc4)cc3)c2n1)c1ccccc1Cl.
What is the InChIKey of 1-[4-[4-[2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]furo[3,4-d]pyrimidin-7-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is LNTUXXWTHBXUEO-GOSISDBHSA-N. The full InChI is InChI=1S/C30H24ClN3O3/c1-18(24-4-2-3-5-25(24)31)33-29-32-16-22-17-37-27(26(22)34-29)21-8-6-19(7-9-21)20-10-12-23(13-11-20)30(14-15-30)28(35)36/h2-13,16-18H,14-15H2,1H3,(H,33,34)(H,35,36)/t18-/m1/s1.
What are the key properties of 1-[4-[4-[2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]furo[3,4-d]pyrimidin-7-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
1-[4-[4-[2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]furo[3,4-d]pyrimidin-7-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 509.99 g/mol, XLogP of 7.50, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]furo[3,4-d]pyrimidin-7-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 71266772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).