4-cyclopentyloxy-N-(1,5-dimethylpyrazol-4-yl)-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine;4-[[4-cyclopentyloxy-5-(2-ethoxy-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[[4-cyclopentyloxy-5-(3-hydroxy-4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-N-(2-methylpyrazol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
C103H107N25O13 — CID 158063782
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC4-cyclopentyloxy-N-(1,5-dimethylpyrazol-4-yl)-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine;4-[[4-cyclopentyloxy-5-(2-ethoxy-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[[4-cyclopentyloxy-5-(3-hydroxy-4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-N-(2-methylpyrazol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCCOc1nc2ccc(-c3c[nH]c4nc(Nc5ccc(C(=O)NC)cc5OC)nc(OC5CCCC5)c34)cc2o1.CNC(=O)c1ccc(Nc2nc(OC3CCCC3)c3c(-c4ccc(C)c(O)c4)c[nH]c3n2)c(OC)c1.Cc1nc2ccc(-c3c[nH]c4nc(Nc5ccnn5C)nc(OC5CCCC5)c34)cc2o1.Cc1nc2ccc(-c3c[nH]c4nc(Nc5cnn(C)c5C)nc(OC5CCCC5)c34)cc2o1
InChIInChI=1S/C29H30N6O5.C27H29N5O4.C24H25N7O2.C23H23N7O2/c1-4-38-29-33-21-11-9-16(13-23(21)40-29)19-15-31-25-24(19)27(39-18-7-5-6-8-18)35-28(34-25)32-20-12-10-17(26(36)30-2)14-22(20)37-3;1-15-8-9-16(12-21(15)33)19-14-29-24-23(19)26(36-18-6-4-5-7-18)32-27(31-24)30-20-11-10-17(25(34)28-2)13-22(20)35-3;1-13-19(12-26-31(13)3)28-24-29-22-21(23(30-24)33-16-6-4-5-7-16)17(11-25-22)15-8-9-18-20(10-15)32-14(2)27-18;1-13-26-17-8-7-14(11-18(17)31-13)16-12-24-21-20(16)22(32-15-5-3-4-6-15)29-23(28-21)27-19-9-10-25-30(19)2/h9-15,18H,4-8H2,1-3H3,(H,30,36)(H2,31,32,34,35);8-14,18,33H,4-7H2,1-3H3,(H,28,34)(H2,29,30,31,32);8-12,16H,4-7H2,1-3H3,(H2,25,28,29,30);7-12,15H,3-6H2,1-2H3,(H2,24,27,28,29)
InChIKeyFKZAGDRLMPACCZ-UHFFFAOYSA-N
MW1903.15 g/mol
LogP20.72
Rot. Bonds26
About 4-cyclopentyloxy-N-(1,5-dimethylpyrazol-4-yl)-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine;4-[[4-cyclopentyloxy-5-(2-ethoxy-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[[4-cyclopentyloxy-5-(3-hydroxy-4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-N-(2-methylpyrazol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
4-cyclopentyloxy-N-(1,5-dimethylpyrazol-4-yl)-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine;4-[[4-cyclopentyloxy-5-(2-ethoxy-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[[4-cyclopentyloxy-5-(3-hydroxy-4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-N-(2-methylpyrazol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 158063782) has the molecular formula C103H107N25O13 and a molecular weight of 1903.15 g/mol. Its IUPAC name is 4-cyclopentyloxy-N-(1,5-dimethylpyrazol-4-yl)-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine;4-[[4-cyclopentyloxy-5-(2-ethoxy-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[[4-cyclopentyloxy-5-(3-hydroxy-4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-N-(2-methylpyrazol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine.
Molecular Properties
| Compound Name | 4-cyclopentyloxy-N-(1,5-dimethylpyrazol-4-yl)-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine;4-[[4-cyclopentyloxy-5-(2-ethoxy-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[[4-cyclopentyloxy-5-(3-hydroxy-4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-N-(2-methylpyrazol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine |
|---|---|
| PubChem CID | 158063782 |
| Molecular Formula | C103H107N25O13 |
| Molecular Weight | 1903.15 g/mol |
| Exact Mass | 1901.85 |
| IUPAC Name | 4-cyclopentyloxy-N-(1,5-dimethylpyrazol-4-yl)-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine;4-[[4-cyclopentyloxy-5-(2-ethoxy-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[[4-cyclopentyloxy-5-(3-hydroxy-4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-N-(2-methylpyrazol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine |
| SMILES | CCOc1nc2ccc(-c3c[nH]c4nc(Nc5ccc(C(=O)NC)cc5OC)nc(OC5CCCC5)c34)cc2o1.CNC(=O)c1ccc(Nc2nc(OC3CCCC3)c3c(-c4ccc(C)c(O)c4)c[nH]c3n2)c(OC)c1.Cc1nc2ccc(-c3c[nH]c4nc(Nc5ccnn5C)nc(OC5CCCC5)c34)cc2o1.Cc1nc2ccc(-c3c[nH]c4nc(Nc5cnn(C)c5C)nc(OC5CCCC5)c34)cc2o1 |
| InChI | InChI=1S/C29H30N6O5.C27H29N5O4.C24H25N7O2.C23H23N7O2/c1-4-38-29-33-21-11-9-16(13-23(21)40-29)19-15-31-25-24(19)27(39-18-7-5-6-8-18)35-28(34-25)32-20-12-10-17(26(36)30-2)14-22(20)37-3;1-15-8-9-16(12-21(15)33)19-14-29-24-23(19)26(36-18-6-4-5-7-18)32-27(31-24)30-20-11-10-17(25(34)28-2)13-22(20)35-3;1-13-19(12-26-31(13)3)28-24-29-22-21(23(30-24)33-16-6-4-5-7-16)17(11-25-22)15-8-9-18-20(10-15)32-14(2)27-18;1-13-26-17-8-7-14(11-18(17)31-13)16-12-24-21-20(16)22(32-15-5-3-4-6-15)29-23(28-21)27-19-9-10-25-30(19)2/h9-15,18H,4-8H2,1-3H3,(H,30,36)(H2,31,32,34,35);8-14,18,33H,4-7H2,1-3H3,(H,28,34)(H2,29,30,31,32);8-12,16H,4-7H2,1-3H3,(H2,25,28,29,30);7-12,15H,3-6H2,1-2H3,(H2,24,27,28,29) |
| InChIKey | FKZAGDRLMPACCZ-UHFFFAOYSA-N |
| XLogP | 20.72 |
| TPSA | 471.17 Ų |
| H-Bond Donors | 11 |
| H-Bond Acceptors | 32 |
| Rotatable Bonds | 26 |
| Heavy Atoms | 141 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1903.15 |
| LogP ≤ 5 | 20.72 |
| H-Bond Donors ≤ 5 | 11 |
| H-Bond Acceptors ≤ 10 | 32 |
Frequently Asked Questions
What is the IUPAC name of 4-cyclopentyloxy-N-(1,5-dimethylpyrazol-4-yl)-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine;4-[[4-cyclopentyloxy-5-(2-ethoxy-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[[4-cyclopentyloxy-5-(3-hydroxy-4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-N-(2-methylpyrazol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of 4-cyclopentyloxy-N-(1,5-dimethylpyrazol-4-yl)-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine;4-[[4-cyclopentyloxy-5-(2-ethoxy-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[[4-cyclopentyloxy-5-(3-hydroxy-4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-N-(2-methylpyrazol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine (CID 158063782) is 4-cyclopentyloxy-N-(1,5-dimethylpyrazol-4-yl)-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine;4-[[4-cyclopentyloxy-5-(2-ethoxy-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[[4-cyclopentyloxy-5-(3-hydroxy-4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-N-(2-methylpyrazol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for 4-cyclopentyloxy-N-(1,5-dimethylpyrazol-4-yl)-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine;4-[[4-cyclopentyloxy-5-(2-ethoxy-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[[4-cyclopentyloxy-5-(3-hydroxy-4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-N-(2-methylpyrazol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for 4-cyclopentyloxy-N-(1,5-dimethylpyrazol-4-yl)-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine;4-[[4-cyclopentyloxy-5-(2-ethoxy-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[[4-cyclopentyloxy-5-(3-hydroxy-4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-N-(2-methylpyrazol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine is CCOc1nc2ccc(-c3c[nH]c4nc(Nc5ccc(C(=O)NC)cc5OC)nc(OC5CCCC5)c34)cc2o1.CNC(=O)c1ccc(Nc2nc(OC3CCCC3)c3c(-c4ccc(C)c(O)c4)c[nH]c3n2)c(OC)c1.Cc1nc2ccc(-c3c[nH]c4nc(Nc5ccnn5C)nc(OC5CCCC5)c34)cc2o1.Cc1nc2ccc(-c3c[nH]c4nc(Nc5cnn(C)c5C)nc(OC5CCCC5)c34)cc2o1.
What is the InChIKey of 4-cyclopentyloxy-N-(1,5-dimethylpyrazol-4-yl)-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine;4-[[4-cyclopentyloxy-5-(2-ethoxy-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[[4-cyclopentyloxy-5-(3-hydroxy-4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-N-(2-methylpyrazol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is FKZAGDRLMPACCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O5.C27H29N5O4.C24H25N7O2.C23H23N7O2/c1-4-38-29-33-21-11-9-16(13-23(21)40-29)19-15-31-25-24(19)27(39-18-7-5-6-8-18)35-28(34-25)32-20-12-10-17(26(36)30-2)14-22(20)37-3;1-15-8-9-16(12-21(15)33)19-14-29-24-23(19)26(36-18-6-4-5-7-18)32-27(31-24)30-20-11-10-17(25(34)28-2)13-22(20)35-3;1-13-19(12-26-31(13)3)28-24-29-22-21(23(30-24)33-16-6-4-5-7-16)17(11-25-22)15-8-9-18-20(10-15)32-14(2)27-18;1-13-26-17-8-7-14(11-18(17)31-13)16-12-24-21-20(16)22(32-15-5-3-4-6-15)29-23(28-21)27-19-9-10-25-30(19)2/h9-15,18H,4-8H2,1-3H3,(H,30,36)(H2,31,32,34,35);8-14,18,33H,4-7H2,1-3H3,(H,28,34)(H2,29,30,31,32);8-12,16H,4-7H2,1-3H3,(H2,25,28,29,30);7-12,15H,3-6H2,1-2H3,(H2,24,27,28,29).
What are the key properties of 4-cyclopentyloxy-N-(1,5-dimethylpyrazol-4-yl)-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine;4-[[4-cyclopentyloxy-5-(2-ethoxy-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[[4-cyclopentyloxy-5-(3-hydroxy-4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-N-(2-methylpyrazol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
4-cyclopentyloxy-N-(1,5-dimethylpyrazol-4-yl)-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine;4-[[4-cyclopentyloxy-5-(2-ethoxy-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[[4-cyclopentyloxy-5-(3-hydroxy-4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-N-(2-methylpyrazol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 1903.15 g/mol, XLogP of 20.72, 26 rotatable bonds, 11 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopentyloxy-N-(1,5-dimethylpyrazol-4-yl)-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine;4-[[4-cyclopentyloxy-5-(2-ethoxy-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[[4-cyclopentyloxy-5-(3-hydroxy-4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-N-(2-methylpyrazol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 158063782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158063782 — identifiers, structure, computed properties (public domain)
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