4-[[5-(2-amino-3H-benzimidazol-5-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N,3-trimethylbenzamide;N,3-dimethyl-4-[[4-(oxan-4-yloxy)-5-(3H-pyrrol-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;4-[[4-methoxy-5-(6-methoxy-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,3-dimethylbenzamide;3-methoxy-N-methyl-4-[[4-(oxan-4-yloxy)-5-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;N,N,3-trimethyl-4-[[5-(2-methyl-4-pyridinyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide

C₁₂₆H₁₃₄N₃₂O₁₆ — CID 157126081

About 4-[[5-(2-amino-3H-benzimidazol-5-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N,3-trimethylbenzamide;N,3-dimethyl-4-[[4-(oxan-4-yloxy)-5-(3H-pyrrol-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;4-[[4-methoxy-5-(6-methoxy-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,3-dimethylbenzamide;3-methoxy-N-methyl-4-[[4-(oxan-4-yloxy)-5-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;N,N,3-trimethyl-4-[[5-(2-methyl-4-pyridinyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide

4-[[5-(2-amino-3H-benzimidazol-5-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N,3-trimethylbenzamide;N,3-dimethyl-4-[[4-(oxan-4-yloxy)-5-(3H-pyrrol-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;4-[[4-methoxy-5-(6-methoxy-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,3-dimethylbenzamide;3-methoxy-N-methyl-4-[[4-(oxan-4-yloxy)-5-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;N,N,3-trimethyl-4-[[5-(2-methyl-4-pyridinyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide (PubChem CID 157126081) has the molecular formula C₁₂₆H₁₃₄N₃₂O₁₆ and a molecular weight of 2352.67 g/mol. Its IUPAC name is 4-[[5-(2-amino-3H-benzimidazol-5-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N,3-trimethylbenzamide;N,3-dimethyl-4-[[4-(oxan-4-yloxy)-5-(3H-pyrrol-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;4-[[4-methoxy-5-(6-methoxy-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,3-dimethylbenzamide;3-methoxy-N-methyl-4-[[4-(oxan-4-yloxy)-5-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;N,N,3-trimethyl-4-[[5-(2-methyl-4-pyridinyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide.

Molecular Properties

• Compound Name: 4-[[5-(2-amino-3H-benzimidazol-5-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N,3-trimethylbenzamide;N,3-dimethyl-4-[[4-(oxan-4-yloxy)-5-(3H-pyrrol-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;4-[[4-methoxy-5-(6-methoxy-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,3-dimethylbenzamide;3-methoxy-N-methyl-4-[[4-(oxan-4-yloxy)-5-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;N,N,3-trimethyl-4-[[5-(2-methyl-4-pyridinyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
• PubChem CID: 157126081
• Molecular Formula: C₁₂₆H₁₃₄N₃₂O₁₆
• Molecular Weight: 2352.67 g/mol
• Exact Mass: 2351.07
• IUPAC Name: 4-[[5-(2-amino-3H-benzimidazol-5-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N,3-trimethylbenzamide;N,3-dimethyl-4-[[4-(oxan-4-yloxy)-5-(3H-pyrrol-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;4-[[4-methoxy-5-(6-methoxy-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,3-dimethylbenzamide;3-methoxy-N-methyl-4-[[4-(oxan-4-yloxy)-5-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;N,N,3-trimethyl-4-[[5-(2-methyl-4-pyridinyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
• SMILES: CNC(=O)c1ccc(Nc2nc(OC)c3c(-c4ccc(OC)nc4)c[nH]c3n2)c(C)c1.CNC(=O)c1ccc(Nc2nc(OC3CCOCC3)c3c(-c4ccncc4)c[nH]c3n2)c(OC)c1.CNC(=O)c1ccc(Nc2nc(OC3CCOCC3)c3c(C4=NC=CC4)c[nH]c3n2)c(C)c1.Cc1cc(-c2c[nH]c3nc(Nc4ccc(C(=O)N(C)C)cc4C)nc(OC4CCOCC4)c23)ccn1.Cc1cc(C(=O)N(C)C)ccc1Nc1nc(OC2CCOCC2)c2c(-c3ccc4nc(N)[nH]c4c3)c[nH]c2n1
• InChI: InChI=1S/C28H30N8O3.C27H30N6O3.C25H26N6O4.C24H26N6O3.C22H22N6O3/c1-15-12-17(26(37)36(2)3)5-6-20(15)33-28-34-24-23(25(35-28)39-18-8-10-38-11-9-18)19(14-30-24)16-4-7-21-22(13-16)32-27(29)31-21;1-16-13-19(26(34)33(3)4)5-6-22(16)30-27-31-24-23(25(32-27)36-20-8-11-35-12-9-20)21(15-29-24)18-7-10-28-17(2)14-18;1-26-23(32)16-3-4-19(20(13-16)33-2)29-25-30-22-21(18(14-28-22)15-5-9-27-10-6-15)24(31-25)35-17-7-11-34-12-8-17;1-14-12-15(22(31)25-2)5-6-18(14)28-24-29-21-20(17(13-27-21)19-4-3-9-26-19)23(30-24)33-16-7-10-32-11-8-16;1-12-9-13(20(29)23-2)5-7-16(12)26-22-27-19-18(21(28-22)31-4)15(11-25-19)14-6-8-17(30-3)24-10-14/h4-7,12-14,18H,8-11H2,1-3H3,(H3,29,31,32)(H2,30,33,34,35);5-7,10,13-15,20H,8-9,11-12H2,1-4H3,(H2,29,30,31,32);3-6,9-10,13-14,17H,7-8,11-12H2,1-2H3,(H,26,32)(H2,28,29,30,31);3,5-6,9,12-13,16H,4,7-8,10-11H2,1-2H3,(H,25,31)(H2,27,28,29,30);5-11H,1-4H3,(H,23,29)(H2,25,26,27,28)
• InChIKey: AINDGTWZNPBAJZ-UHFFFAOYSA-N
• XLogP: 19.81
• TPSA: 603.18 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 37
• Rotatable Bonds: 31
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2352.67
LogP ≤ 5	19.81
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	37

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(2-amino-3H-benzimidazol-5-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N,3-trimethylbenzamide;N,3-dimethyl-4-[[4-(oxan-4-yloxy)-5-(3H-pyrrol-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;4-[[4-methoxy-5-(6-methoxy-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,3-dimethylbenzamide;3-methoxy-N-methyl-4-[[4-(oxan-4-yloxy)-5-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;N,N,3-trimethyl-4-[[5-(2-methyl-4-pyridinyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?

The IUPAC name of 4-[[5-(2-amino-3H-benzimidazol-5-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N,3-trimethylbenzamide;N,3-dimethyl-4-[[4-(oxan-4-yloxy)-5-(3H-pyrrol-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;4-[[4-methoxy-5-(6-methoxy-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,3-dimethylbenzamide;3-methoxy-N-methyl-4-[[4-(oxan-4-yloxy)-5-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;N,N,3-trimethyl-4-[[5-(2-methyl-4-pyridinyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide (CID 157126081) is 4-[[5-(2-amino-3H-benzimidazol-5-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N,3-trimethylbenzamide;N,3-dimethyl-4-[[4-(oxan-4-yloxy)-5-(3H-pyrrol-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;4-[[4-methoxy-5-(6-methoxy-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,3-dimethylbenzamide;3-methoxy-N-methyl-4-[[4-(oxan-4-yloxy)-5-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;N,N,3-trimethyl-4-[[5-(2-methyl-4-pyridinyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide.

What is the SMILES notation for 4-[[5-(2-amino-3H-benzimidazol-5-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N,3-trimethylbenzamide;N,3-dimethyl-4-[[4-(oxan-4-yloxy)-5-(3H-pyrrol-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;4-[[4-methoxy-5-(6-methoxy-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,3-dimethylbenzamide;3-methoxy-N-methyl-4-[[4-(oxan-4-yloxy)-5-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;N,N,3-trimethyl-4-[[5-(2-methyl-4-pyridinyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?

The canonical SMILES for 4-[[5-(2-amino-3H-benzimidazol-5-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N,3-trimethylbenzamide;N,3-dimethyl-4-[[4-(oxan-4-yloxy)-5-(3H-pyrrol-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;4-[[4-methoxy-5-(6-methoxy-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,3-dimethylbenzamide;3-methoxy-N-methyl-4-[[4-(oxan-4-yloxy)-5-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;N,N,3-trimethyl-4-[[5-(2-methyl-4-pyridinyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide is CNC(=O)c1ccc(Nc2nc(OC)c3c(-c4ccc(OC)nc4)c[nH]c3n2)c(C)c1.CNC(=O)c1ccc(Nc2nc(OC3CCOCC3)c3c(-c4ccncc4)c[nH]c3n2)c(OC)c1.CNC(=O)c1ccc(Nc2nc(OC3CCOCC3)c3c(C4=NC=CC4)c[nH]c3n2)c(C)c1.Cc1cc(-c2c[nH]c3nc(Nc4ccc(C(=O)N(C)C)cc4C)nc(OC4CCOCC4)c23)ccn1.Cc1cc(C(=O)N(C)C)ccc1Nc1nc(OC2CCOCC2)c2c(-c3ccc4nc(N)[nH]c4c3)c[nH]c2n1.

What is the InChIKey of 4-[[5-(2-amino-3H-benzimidazol-5-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N,3-trimethylbenzamide;N,3-dimethyl-4-[[4-(oxan-4-yloxy)-5-(3H-pyrrol-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;4-[[4-methoxy-5-(6-methoxy-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,3-dimethylbenzamide;3-methoxy-N-methyl-4-[[4-(oxan-4-yloxy)-5-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;N,N,3-trimethyl-4-[[5-(2-methyl-4-pyridinyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?

The InChIKey is AINDGTWZNPBAJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N8O3.C27H30N6O3.C25H26N6O4.C24H26N6O3.C22H22N6O3/c1-15-12-17(26(37)36(2)3)5-6-20(15)33-28-34-24-23(25(35-28)39-18-8-10-38-11-9-18)19(14-30-24)16-4-7-21-22(13-16)32-27(29)31-21;1-16-13-19(26(34)33(3)4)5-6-22(16)30-27-31-24-23(25(32-27)36-20-8-11-35-12-9-20)21(15-29-24)18-7-10-28-17(2)14-18;1-26-23(32)16-3-4-19(20(13-16)33-2)29-25-30-22-21(18(14-28-22)15-5-9-27-10-6-15)24(31-25)35-17-7-11-34-12-8-17;1-14-12-15(22(31)25-2)5-6-18(14)28-24-29-21-20(17(13-27-21)19-4-3-9-26-19)23(30-24)33-16-7-10-32-11-8-16;1-12-9-13(20(29)23-2)5-7-16(12)26-22-27-19-18(21(28-22)31-4)15(11-25-19)14-6-8-17(30-3)24-10-14/h4-7,12-14,18H,8-11H2,1-3H3,(H3,29,31,32)(H2,30,33,34,35);5-7,10,13-15,20H,8-9,11-12H2,1-4H3,(H2,29,30,31,32);3-6,9-10,13-14,17H,7-8,11-12H2,1-2H3,(H,26,32)(H2,28,29,30,31);3,5-6,9,12-13,16H,4,7-8,10-11H2,1-2H3,(H,25,31)(H2,27,28,29,30);5-11H,1-4H3,(H,23,29)(H2,25,26,27,28).

What are the key properties of 4-[[5-(2-amino-3H-benzimidazol-5-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N,3-trimethylbenzamide;N,3-dimethyl-4-[[4-(oxan-4-yloxy)-5-(3H-pyrrol-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;4-[[4-methoxy-5-(6-methoxy-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,3-dimethylbenzamide;3-methoxy-N-methyl-4-[[4-(oxan-4-yloxy)-5-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;N,N,3-trimethyl-4-[[5-(2-methyl-4-pyridinyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?

4-[[5-(2-amino-3H-benzimidazol-5-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N,3-trimethylbenzamide;N,3-dimethyl-4-[[4-(oxan-4-yloxy)-5-(3H-pyrrol-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;4-[[4-methoxy-5-(6-methoxy-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,3-dimethylbenzamide;3-methoxy-N-methyl-4-[[4-(oxan-4-yloxy)-5-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;N,N,3-trimethyl-4-[[5-(2-methyl-4-pyridinyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide has a molecular weight of 2352.67 g/mol, XLogP of 19.81, 31 rotatable bonds, 15 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-(2-amino-3H-benzimidazol-5-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N,3-trimethylbenzamide;N,3-dimethyl-4-[[4-(oxan-4-yloxy)-5-(3H-pyrrol-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;4-[[4-methoxy-5-(6-methoxy-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,3-dimethylbenzamide;3-methoxy-N-methyl-4-[[4-(oxan-4-yloxy)-5-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;N,N,3-trimethyl-4-[[5-(2-methyl-4-pyridinyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 157126081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157126081 — identifiers, structure, computed properties (public domain)

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