About N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-5-(dimethylamino)naphthalene-1-sulfinamide
N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-5-(dimethylamino)naphthalene-1-sulfinamide (PubChem CID 58089359) has the molecular formula C29H29FN6OS
and a molecular weight of 528.66 g/mol. Its IUPAC name is N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-5-(dimethylamino)naphthalene-1-sulfinamide.
Molecular Properties
| Compound Name | N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-5-(dimethylamino)naphthalene-1-sulfinamide |
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| PubChem CID | 58089359 |
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| Molecular Formula | C29H29FN6OS |
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| Molecular Weight | 528.66 g/mol |
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| Exact Mass | 528.21 |
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| IUPAC Name | N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-5-(dimethylamino)naphthalene-1-sulfinamide |
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| SMILES | CN(C)c1cccc2c(S(=O)Nc3ccc(-c4cn(C5CCCC5)c5ncnc(N)c45)cc3F)cccc12 |
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| InChI | InChI=1S/C29H29FN6OS/c1-35(2)25-11-5-10-21-20(25)9-6-12-26(21)38(37)34-24-14-13-18(15-23(24)30)22-16-36(19-7-3-4-8-19)29-27(22)28(31)32-17-33-29/h5-6,9-17,19,34H,3-4,7-8H2,1-2H3,(H2,31,32,33) |
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| InChIKey | GARUGSLTBPRVSC-UHFFFAOYSA-N |
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| XLogP | 6.29 |
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| TPSA | 89.07 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 528.66 |
| LogP ≤ 5 | 6.29 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-5-(dimethylamino)naphthalene-1-sulfinamide?
The IUPAC name of N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-5-(dimethylamino)naphthalene-1-sulfinamide (CID 58089359) is N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-5-(dimethylamino)naphthalene-1-sulfinamide.
What is the SMILES notation for N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-5-(dimethylamino)naphthalene-1-sulfinamide?
The canonical SMILES for N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-5-(dimethylamino)naphthalene-1-sulfinamide is CN(C)c1cccc2c(S(=O)Nc3ccc(-c4cn(C5CCCC5)c5ncnc(N)c45)cc3F)cccc12.
What is the InChIKey of N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-5-(dimethylamino)naphthalene-1-sulfinamide?
The InChIKey is GARUGSLTBPRVSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN6OS/c1-35(2)25-11-5-10-21-20(25)9-6-12-26(21)38(37)34-24-14-13-18(15-23(24)30)22-16-36(19-7-3-4-8-19)29-27(22)28(31)32-17-33-29/h5-6,9-17,19,34H,3-4,7-8H2,1-2H3,(H2,31,32,33).
What are the key properties of N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-5-(dimethylamino)naphthalene-1-sulfinamide?
N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-5-(dimethylamino)naphthalene-1-sulfinamide has a molecular weight of 528.66 g/mol, XLogP of 6.29, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-5-(dimethylamino)naphthalene-1-sulfinamide is sourced from PubChem (CID 58089359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).