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;N-(2-hydroxyethyl)-3-methoxy-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;3-methoxy-N-methyl-4-[[5-(1-methylpyrazol-3-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide

C103H111N25O18 — CID 159051086

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;N-(2-hydroxyethyl)-3-methoxy-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;3-methoxy-N-methyl-4-[[5-(1-methylpyrazol-3-yl)-4-(oxan-4-yloxy)-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;N-(2-hydroxyethyl)-3-methoxy-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;3-methoxy-N-methyl-4-[[5-(1-methylpyrazol-3-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide (PubChem CID 159051086) has the molecular formula C103H111N25O18 and a molecular weight of 1987.18 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;N-(2-hydroxyethyl)-3-methoxy-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;3-methoxy-N-methyl-4-[[5-(1-methylpyrazol-3-yl)-4-(oxan-4-yloxy)-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;N-(2-hydroxyethyl)-3-methoxy-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;3-methoxy-N-methyl-4-[[5-(1-methylpyrazol-3-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
• PubChem CID: 159051086
• Molecular Formula: C103H111N25O18
• Molecular Weight: 1987.18 g/mol
• Exact Mass: 1985.85
• 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;N-(2-hydroxyethyl)-3-methoxy-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;3-methoxy-N-methyl-4-[[5-(1-methylpyrazol-3-yl)-4-(oxan-4-yloxy)-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.COc1cc(C(=O)NCCO)ccc1Nc1nc(OC(C)C)c2c(-c3ccc4nc(C)oc4c3)c[nH]c2n1
• InChI: InChI=1S/C27H28N6O5.C26H28N6O5.C26H28N6O4.C24H27N7O4/c1-14(2)37-26-23-18(16-5-7-20-22(11-16)38-15(3)30-20)13-29-24(23)32-27(33-26)31-19-8-6-17(12-21(19)36-4)25(35)28-9-10-34;1-4-36-21-8-6-16(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;1-25-22(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/h5-8,11-14,34H,9-10H2,1-4H3,(H,28,35)(H2,29,31,32,33);5-8,11-13,17H,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);4-6,9,12-13,15H,7-8,10-11H2,1-3H3,(H,25,32)(H2,26,27,28,29)/t;17-;18-;/m.00./s1
• InChIKey: JXGUYGQDKAINTG-FHBWXMJGSA-N
• XLogP: 15.06
• TPSA: 531.42 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 35
• Rotatable Bonds: 33
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1987.18
LogP ≤ 5	15.06
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	35

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;N-(2-hydroxyethyl)-3-methoxy-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;3-methoxy-N-methyl-4-[[5-(1-methylpyrazol-3-yl)-4-(oxan-4-yloxy)-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;N-(2-hydroxyethyl)-3-methoxy-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;3-methoxy-N-methyl-4-[[5-(1-methylpyrazol-3-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide (CID 159051086) 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;N-(2-hydroxyethyl)-3-methoxy-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;3-methoxy-N-methyl-4-[[5-(1-methylpyrazol-3-yl)-4-(oxan-4-yloxy)-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;N-(2-hydroxyethyl)-3-methoxy-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;3-methoxy-N-methyl-4-[[5-(1-methylpyrazol-3-yl)-4-(oxan-4-yloxy)-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;N-(2-hydroxyethyl)-3-methoxy-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;3-methoxy-N-methyl-4-[[5-(1-methylpyrazol-3-yl)-4-(oxan-4-yloxy)-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.COc1cc(C(=O)NCCO)ccc1Nc1nc(OC(C)C)c2c(-c3ccc4nc(C)oc4c3)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;N-(2-hydroxyethyl)-3-methoxy-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;3-methoxy-N-methyl-4-[[5-(1-methylpyrazol-3-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?

The InChIKey is JXGUYGQDKAINTG-FHBWXMJGSA-N. The full InChI is InChI=1S/C27H28N6O5.C26H28N6O5.C26H28N6O4.C24H27N7O4/c1-14(2)37-26-23-18(16-5-7-20-22(11-16)38-15(3)30-20)13-29-24(23)32-27(33-26)31-19-8-6-17(12-21(19)36-4)25(35)28-9-10-34;1-4-36-21-8-6-16(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;1-25-22(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/h5-8,11-14,34H,9-10H2,1-4H3,(H,28,35)(H2,29,31,32,33);5-8,11-13,17H,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);4-6,9,12-13,15H,7-8,10-11H2,1-3H3,(H,25,32)(H2,26,27,28,29)/t;17-;18-;/m.00./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;N-(2-hydroxyethyl)-3-methoxy-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;3-methoxy-N-methyl-4-[[5-(1-methylpyrazol-3-yl)-4-(oxan-4-yloxy)-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;N-(2-hydroxyethyl)-3-methoxy-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;3-methoxy-N-methyl-4-[[5-(1-methylpyrazol-3-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide has a molecular weight of 1987.18 g/mol, XLogP of 15.06, 33 rotatable bonds, 13 hydrogen bond donors, and 35 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;N-(2-hydroxyethyl)-3-methoxy-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;3-methoxy-N-methyl-4-[[5-(1-methylpyrazol-3-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 159051086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).