4-[[5-(6-ethoxy-3-pyridinyl)-4-[(3S)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,3-dimethylbenzamide;4-[[5-(6-ethoxy-3-pyridinyl)-4-[(3S)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;3-methoxy-N-methyl-4-[[5-(1-methylpyrazol-3-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;N,N,3-trimethyl-4-[[5-(1-methylpyrrol-3-yl)-4-[(3S)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide

C101H111N25O16 — CID 159782634

About 4-[[5-(6-ethoxy-3-pyridinyl)-4-[(3S)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,3-dimethylbenzamide;4-[[5-(6-ethoxy-3-pyridinyl)-4-[(3S)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;3-methoxy-N-methyl-4-[[5-(1-methylpyrazol-3-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;N,N,3-trimethyl-4-[[5-(1-methylpyrrol-3-yl)-4-[(3S)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide

4-[[5-(6-ethoxy-3-pyridinyl)-4-[(3S)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,3-dimethylbenzamide;4-[[5-(6-ethoxy-3-pyridinyl)-4-[(3S)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;3-methoxy-N-methyl-4-[[5-(1-methylpyrazol-3-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;N,N,3-trimethyl-4-[[5-(1-methylpyrrol-3-yl)-4-[(3S)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide (PubChem CID 159782634) has the molecular formula C101H111N25O16 and a molecular weight of 1931.16 g/mol. Its IUPAC name is 4-[[5-(6-ethoxy-3-pyridinyl)-4-[(3S)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,3-dimethylbenzamide;4-[[5-(6-ethoxy-3-pyridinyl)-4-[(3S)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;3-methoxy-N-methyl-4-[[5-(1-methylpyrazol-3-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;N,N,3-trimethyl-4-[[5-(1-methylpyrrol-3-yl)-4-[(3S)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide.

Molecular Properties

• Compound Name: 4-[[5-(6-ethoxy-3-pyridinyl)-4-[(3S)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,3-dimethylbenzamide;4-[[5-(6-ethoxy-3-pyridinyl)-4-[(3S)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;3-methoxy-N-methyl-4-[[5-(1-methylpyrazol-3-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;N,N,3-trimethyl-4-[[5-(1-methylpyrrol-3-yl)-4-[(3S)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
• PubChem CID: 159782634
• Molecular Formula: C101H111N25O16
• Molecular Weight: 1931.16 g/mol
• Exact Mass: 1929.86
• IUPAC Name: 4-[[5-(6-ethoxy-3-pyridinyl)-4-[(3S)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,3-dimethylbenzamide;4-[[5-(6-ethoxy-3-pyridinyl)-4-[(3S)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;3-methoxy-N-methyl-4-[[5-(1-methylpyrazol-3-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;N,N,3-trimethyl-4-[[5-(1-methylpyrrol-3-yl)-4-[(3S)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
• SMILES: CCOc1ccc(-c2c[nH]c3nc(Nc4ccc(C(=O)NC)cc4C)nc(O[C@H]4CCOC4)c23)cn1.CCOc1ccc(-c2c[nH]c3nc(Nc4ccc(C(=O)NC)cc4OC)nc(O[C@H]4CCOC4)c23)cn1.CNC(=O)c1ccc(Nc2nc(OC3CCOCC3)c3c(-c4ccn(C)n4)c[nH]c3n2)c(OC)c1.Cc1cc(C(=O)N(C)C)ccc1Nc1nc(O[C@H]2CCOC2)c2c(-c3ccn(C)c3)c[nH]c2n1
• InChI: InChI=1S/C26H28N6O5.C26H28N6O4.C25H28N6O3.C24H27N7O4/c1-4-36-21-8-6-16(12-28-21)18-13-29-23-22(18)25(37-17-9-10-35-14-17)32-26(31-23)30-19-7-5-15(24(33)27-2)11-20(19)34-3;1-4-35-21-8-6-17(12-28-21)19-13-29-23-22(19)25(36-18-9-10-34-14-18)32-26(31-23)30-20-7-5-16(11-15(20)2)24(33)27-3;1-15-11-16(24(32)30(2)3)5-6-20(15)27-25-28-22-21(23(29-25)34-18-8-10-33-14-18)19(12-26-22)17-7-9-31(4)13-17;1-25-22(32)14-4-5-18(19(12-14)33-3)27-24-28-21-20(16(13-26-21)17-6-9-31(2)30-17)23(29-24)35-15-7-10-34-11-8-15/h5-8,11-13,17H,4,9-10,14H2,1-3H3,(H,27,33)(H2,29,30,31,32);5-8,11-13,18H,4,9-10,14H2,1-3H3,(H,27,33)(H2,29,30,31,32);5-7,9,11-13,18H,8,10,14H2,1-4H3,(H2,26,27,28,29);4-6,9,12-13,15H,7-8,10-11H2,1-3H3,(H,25,32)(H2,26,27,28,29)/t17-;2*18-;/m000./s1
• InChIKey: NHNXSAKOBUNKCE-NQZHSHPJSA-N
• XLogP: 14.61
• TPSA: 481.30 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 33
• Rotatable Bonds: 30
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1931.16
LogP ≤ 5	14.61
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	33

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(6-ethoxy-3-pyridinyl)-4-[(3S)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,3-dimethylbenzamide;4-[[5-(6-ethoxy-3-pyridinyl)-4-[(3S)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;3-methoxy-N-methyl-4-[[5-(1-methylpyrazol-3-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;N,N,3-trimethyl-4-[[5-(1-methylpyrrol-3-yl)-4-[(3S)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?

The IUPAC name of 4-[[5-(6-ethoxy-3-pyridinyl)-4-[(3S)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,3-dimethylbenzamide;4-[[5-(6-ethoxy-3-pyridinyl)-4-[(3S)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;3-methoxy-N-methyl-4-[[5-(1-methylpyrazol-3-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;N,N,3-trimethyl-4-[[5-(1-methylpyrrol-3-yl)-4-[(3S)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide (CID 159782634) is 4-[[5-(6-ethoxy-3-pyridinyl)-4-[(3S)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,3-dimethylbenzamide;4-[[5-(6-ethoxy-3-pyridinyl)-4-[(3S)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;3-methoxy-N-methyl-4-[[5-(1-methylpyrazol-3-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;N,N,3-trimethyl-4-[[5-(1-methylpyrrol-3-yl)-4-[(3S)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide.

What is the SMILES notation for 4-[[5-(6-ethoxy-3-pyridinyl)-4-[(3S)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,3-dimethylbenzamide;4-[[5-(6-ethoxy-3-pyridinyl)-4-[(3S)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;3-methoxy-N-methyl-4-[[5-(1-methylpyrazol-3-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;N,N,3-trimethyl-4-[[5-(1-methylpyrrol-3-yl)-4-[(3S)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?

The canonical SMILES for 4-[[5-(6-ethoxy-3-pyridinyl)-4-[(3S)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,3-dimethylbenzamide;4-[[5-(6-ethoxy-3-pyridinyl)-4-[(3S)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;3-methoxy-N-methyl-4-[[5-(1-methylpyrazol-3-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;N,N,3-trimethyl-4-[[5-(1-methylpyrrol-3-yl)-4-[(3S)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide is CCOc1ccc(-c2c[nH]c3nc(Nc4ccc(C(=O)NC)cc4C)nc(O[C@H]4CCOC4)c23)cn1.CCOc1ccc(-c2c[nH]c3nc(Nc4ccc(C(=O)NC)cc4OC)nc(O[C@H]4CCOC4)c23)cn1.CNC(=O)c1ccc(Nc2nc(OC3CCOCC3)c3c(-c4ccn(C)n4)c[nH]c3n2)c(OC)c1.Cc1cc(C(=O)N(C)C)ccc1Nc1nc(O[C@H]2CCOC2)c2c(-c3ccn(C)c3)c[nH]c2n1.

What is the InChIKey of 4-[[5-(6-ethoxy-3-pyridinyl)-4-[(3S)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,3-dimethylbenzamide;4-[[5-(6-ethoxy-3-pyridinyl)-4-[(3S)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;3-methoxy-N-methyl-4-[[5-(1-methylpyrazol-3-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;N,N,3-trimethyl-4-[[5-(1-methylpyrrol-3-yl)-4-[(3S)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?

The InChIKey is NHNXSAKOBUNKCE-NQZHSHPJSA-N. The full InChI is InChI=1S/C26H28N6O5.C26H28N6O4.C25H28N6O3.C24H27N7O4/c1-4-36-21-8-6-16(12-28-21)18-13-29-23-22(18)25(37-17-9-10-35-14-17)32-26(31-23)30-19-7-5-15(24(33)27-2)11-20(19)34-3;1-4-35-21-8-6-17(12-28-21)19-13-29-23-22(19)25(36-18-9-10-34-14-18)32-26(31-23)30-20-7-5-16(11-15(20)2)24(33)27-3;1-15-11-16(24(32)30(2)3)5-6-20(15)27-25-28-22-21(23(29-25)34-18-8-10-33-14-18)19(12-26-22)17-7-9-31(4)13-17;1-25-22(32)14-4-5-18(19(12-14)33-3)27-24-28-21-20(16(13-26-21)17-6-9-31(2)30-17)23(29-24)35-15-7-10-34-11-8-15/h5-8,11-13,17H,4,9-10,14H2,1-3H3,(H,27,33)(H2,29,30,31,32);5-8,11-13,18H,4,9-10,14H2,1-3H3,(H,27,33)(H2,29,30,31,32);5-7,9,11-13,18H,8,10,14H2,1-4H3,(H2,26,27,28,29);4-6,9,12-13,15H,7-8,10-11H2,1-3H3,(H,25,32)(H2,26,27,28,29)/t17-;2*18-;/m000./s1.

What are the key properties of 4-[[5-(6-ethoxy-3-pyridinyl)-4-[(3S)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,3-dimethylbenzamide;4-[[5-(6-ethoxy-3-pyridinyl)-4-[(3S)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;3-methoxy-N-methyl-4-[[5-(1-methylpyrazol-3-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;N,N,3-trimethyl-4-[[5-(1-methylpyrrol-3-yl)-4-[(3S)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?

4-[[5-(6-ethoxy-3-pyridinyl)-4-[(3S)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,3-dimethylbenzamide;4-[[5-(6-ethoxy-3-pyridinyl)-4-[(3S)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;3-methoxy-N-methyl-4-[[5-(1-methylpyrazol-3-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;N,N,3-trimethyl-4-[[5-(1-methylpyrrol-3-yl)-4-[(3S)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide has a molecular weight of 1931.16 g/mol, XLogP of 14.61, 30 rotatable bonds, 11 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-(6-ethoxy-3-pyridinyl)-4-[(3S)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,3-dimethylbenzamide;4-[[5-(6-ethoxy-3-pyridinyl)-4-[(3S)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;3-methoxy-N-methyl-4-[[5-(1-methylpyrazol-3-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;N,N,3-trimethyl-4-[[5-(1-methylpyrrol-3-yl)-4-[(3S)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 159782634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).