4-[4-[3-[(3,3-dimethyl-2H-1-benzofuran-6-carbonyl)amino]-5-fluoro-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide
C32H33FN6O3 — CID 71230742
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC4-[4-[3-[(3,3-dimethyl-2H-1-benzofuran-6-carbonyl)amino]-5-fluoro-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide
SMILESCc1c(NC(=O)c2ccc3c(c2)OCC3(C)C)cc(F)cc1-c1ncnc2[nH]c(C3=CCN(C(=O)N(C)C)CC3)cc12
InChIInChI=1S/C32H33FN6O3/c1-18-22(13-21(33)14-25(18)37-30(40)20-6-7-24-27(12-20)42-16-32(24,2)3)28-23-15-26(36-29(23)35-17-34-28)19-8-10-39(11-9-19)31(41)38(4)5/h6-8,12-15,17H,9-11,16H2,1-5H3,(H,37,40)(H,34,35,36)
InChIKeyNMRDKPBBOMXXCN-UHFFFAOYSA-N
MW568.65 g/mol
LogP5.77
Rot. Bonds4
About 4-[4-[3-[(3,3-dimethyl-2H-1-benzofuran-6-carbonyl)amino]-5-fluoro-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide
4-[4-[3-[(3,3-dimethyl-2H-1-benzofuran-6-carbonyl)amino]-5-fluoro-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide (PubChem CID 71230742) has the molecular formula C32H33FN6O3 and a molecular weight of 568.65 g/mol. Its IUPAC name is 4-[4-[3-[(3,3-dimethyl-2H-1-benzofuran-6-carbonyl)amino]-5-fluoro-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide.
Molecular Properties
| Compound Name | 4-[4-[3-[(3,3-dimethyl-2H-1-benzofuran-6-carbonyl)amino]-5-fluoro-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide |
|---|---|
| PubChem CID | 71230742 |
| Molecular Formula | C32H33FN6O3 |
| Molecular Weight | 568.65 g/mol |
| Exact Mass | 568.26 |
| IUPAC Name | 4-[4-[3-[(3,3-dimethyl-2H-1-benzofuran-6-carbonyl)amino]-5-fluoro-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide |
| SMILES | Cc1c(NC(=O)c2ccc3c(c2)OCC3(C)C)cc(F)cc1-c1ncnc2[nH]c(C3=CCN(C(=O)N(C)C)CC3)cc12 |
| InChI | InChI=1S/C32H33FN6O3/c1-18-22(13-21(33)14-25(18)37-30(40)20-6-7-24-27(12-20)42-16-32(24,2)3)28-23-15-26(36-29(23)35-17-34-28)19-8-10-39(11-9-19)31(41)38(4)5/h6-8,12-15,17H,9-11,16H2,1-5H3,(H,37,40)(H,34,35,36) |
| InChIKey | NMRDKPBBOMXXCN-UHFFFAOYSA-N |
| XLogP | 5.77 |
| TPSA | 103.45 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 5 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 42 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 568.65 |
| LogP ≤ 5 | 5.77 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Frequently Asked Questions
What is the IUPAC name of 4-[4-[3-[(3,3-dimethyl-2H-1-benzofuran-6-carbonyl)amino]-5-fluoro-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide?
The IUPAC name of 4-[4-[3-[(3,3-dimethyl-2H-1-benzofuran-6-carbonyl)amino]-5-fluoro-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide (CID 71230742) is 4-[4-[3-[(3,3-dimethyl-2H-1-benzofuran-6-carbonyl)amino]-5-fluoro-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide.
What is the SMILES notation for 4-[4-[3-[(3,3-dimethyl-2H-1-benzofuran-6-carbonyl)amino]-5-fluoro-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide?
The canonical SMILES for 4-[4-[3-[(3,3-dimethyl-2H-1-benzofuran-6-carbonyl)amino]-5-fluoro-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide is Cc1c(NC(=O)c2ccc3c(c2)OCC3(C)C)cc(F)cc1-c1ncnc2[nH]c(C3=CCN(C(=O)N(C)C)CC3)cc12.
What is the InChIKey of 4-[4-[3-[(3,3-dimethyl-2H-1-benzofuran-6-carbonyl)amino]-5-fluoro-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide?
The InChIKey is NMRDKPBBOMXXCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN6O3/c1-18-22(13-21(33)14-25(18)37-30(40)20-6-7-24-27(12-20)42-16-32(24,2)3)28-23-15-26(36-29(23)35-17-34-28)19-8-10-39(11-9-19)31(41)38(4)5/h6-8,12-15,17H,9-11,16H2,1-5H3,(H,37,40)(H,34,35,36).
What are the key properties of 4-[4-[3-[(3,3-dimethyl-2H-1-benzofuran-6-carbonyl)amino]-5-fluoro-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide?
4-[4-[3-[(3,3-dimethyl-2H-1-benzofuran-6-carbonyl)amino]-5-fluoro-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide has a molecular weight of 568.65 g/mol, XLogP of 5.77, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[(3,3-dimethyl-2H-1-benzofuran-6-carbonyl)amino]-5-fluoro-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide is sourced from PubChem (CID 71230742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 71230742 — identifiers, structure, computed properties (public domain)
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