2-acetamido-5-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid;N-[2-(dimethylamino)ethyl]-6-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-2-carboxamide;7-(6-methoxy-3-pyridinyl)-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;7-[3-[2-(1H-pentazol-2-ium-2-yl)ethyl]phenyl]-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;3-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propanenitrile

C117H120N31O20+ — CID 157292899

About 2-acetamido-5-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid;N-[2-(dimethylamino)ethyl]-6-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-2-carboxamide;7-(6-methoxy-3-pyridinyl)-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;7-[3-[2-(1H-pentazol-2-ium-2-yl)ethyl]phenyl]-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;3-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propanenitrile

2-acetamido-5-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid;N-[2-(dimethylamino)ethyl]-6-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-2-carboxamide;7-(6-methoxy-3-pyridinyl)-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;7-[3-[2-(1H-pentazol-2-ium-2-yl)ethyl]phenyl]-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;3-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propanenitrile (PubChem CID 157292899) has the molecular formula C117H120N31O20+ and a molecular weight of 2280.44 g/mol. Its IUPAC name is 2-acetamido-5-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid;N-[2-(dimethylamino)ethyl]-6-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-2-carboxamide;7-(6-methoxy-3-pyridinyl)-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;7-[3-[2-(1H-pentazol-2-ium-2-yl)ethyl]phenyl]-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;3-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propanenitrile.

Molecular Properties

• Compound Name: 2-acetamido-5-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid;N-[2-(dimethylamino)ethyl]-6-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-2-carboxamide;7-(6-methoxy-3-pyridinyl)-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;7-[3-[2-(1H-pentazol-2-ium-2-yl)ethyl]phenyl]-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;3-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propanenitrile
• PubChem CID: 157292899
• Molecular Formula: C117H120N31O20+
• Molecular Weight: 2280.44 g/mol
• Exact Mass: 2278.93
• IUPAC Name: 2-acetamido-5-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid;N-[2-(dimethylamino)ethyl]-6-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-2-carboxamide;7-(6-methoxy-3-pyridinyl)-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;7-[3-[2-(1H-pentazol-2-ium-2-yl)ethyl]phenyl]-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;3-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propanenitrile
• SMILES: COc1cc(Nc2ncc3ccn(-c4ccc(NC(C)=O)c(C(=O)O)c4)c3n2)cc(OC)c1OC.COc1cc(Nc2ncc3ccn(-c4cccc(C(=O)NCCN(C)C)n4)c3n2)cc(OC)c1OC.COc1cc(Nc2ncc3ccn(-c4cccc(CCC#N)c4)c3n2)cc(OC)c1OC.COc1cc(Nc2ncc3ccn(-c4cccc(CC[n+]5nnn[nH]5)c4)c3n2)cc(OC)c1OC.COc1ccc(-n2ccc3cnc(Nc4cc(OC)c(OC)c(OC)c4)nc32)cn1
• InChI: InChI=1S/C25H29N7O4.C24H23N5O6.C24H23N5O3.C23H23N9O3.C21H21N5O4/c1-31(2)12-10-26-24(33)18-7-6-8-21(29-18)32-11-9-16-15-27-25(30-23(16)32)28-17-13-19(34-3)22(36-5)20(14-17)35-4;1-13(30)26-18-6-5-16(11-17(18)23(31)32)29-8-7-14-12-25-24(28-22(14)29)27-15-9-19(33-2)21(35-4)20(10-15)34-3;1-30-20-13-18(14-21(31-2)22(20)32-3)27-24-26-15-17-9-11-29(23(17)28-24)19-8-4-6-16(12-19)7-5-10-25;1-33-19-12-17(13-20(34-2)21(19)35-3)25-23-24-14-16-8-9-31(22(16)26-23)18-6-4-5-15(11-18)7-10-32-29-27-28-30-32;1-27-16-9-14(10-17(28-2)19(16)30-4)24-21-23-11-13-7-8-26(20(13)25-21)15-5-6-18(29-3)22-12-15/h6-9,11,13-15H,10,12H2,1-5H3,(H,26,33)(H,27,28,30);5-12H,1-4H3,(H,26,30)(H,31,32)(H,25,27,28);4,6,8-9,11-15H,5,7H2,1-3H3,(H,26,27,28);4-6,8-9,11-14H,7,10H2,1-3H3,(H,24,25,26);5-12H,1-4H3,(H,23,24,25)/p+1
• InChIKey: CXQFBWOYNQBASN-UHFFFAOYSA-O
• XLogP: 17.20
• TPSA: 568.03 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 46
• Rotatable Bonds: 42
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2280.44
LogP ≤ 5	17.20
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	46

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-5-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid;N-[2-(dimethylamino)ethyl]-6-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-2-carboxamide;7-(6-methoxy-3-pyridinyl)-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;7-[3-[2-(1H-pentazol-2-ium-2-yl)ethyl]phenyl]-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;3-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propanenitrile?

The IUPAC name of 2-acetamido-5-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid;N-[2-(dimethylamino)ethyl]-6-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-2-carboxamide;7-(6-methoxy-3-pyridinyl)-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;7-[3-[2-(1H-pentazol-2-ium-2-yl)ethyl]phenyl]-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;3-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propanenitrile (CID 157292899) is 2-acetamido-5-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid;N-[2-(dimethylamino)ethyl]-6-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-2-carboxamide;7-(6-methoxy-3-pyridinyl)-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;7-[3-[2-(1H-pentazol-2-ium-2-yl)ethyl]phenyl]-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;3-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propanenitrile.

What is the SMILES notation for 2-acetamido-5-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid;N-[2-(dimethylamino)ethyl]-6-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-2-carboxamide;7-(6-methoxy-3-pyridinyl)-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;7-[3-[2-(1H-pentazol-2-ium-2-yl)ethyl]phenyl]-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;3-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propanenitrile?

The canonical SMILES for 2-acetamido-5-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid;N-[2-(dimethylamino)ethyl]-6-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-2-carboxamide;7-(6-methoxy-3-pyridinyl)-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;7-[3-[2-(1H-pentazol-2-ium-2-yl)ethyl]phenyl]-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;3-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propanenitrile is COc1cc(Nc2ncc3ccn(-c4ccc(NC(C)=O)c(C(=O)O)c4)c3n2)cc(OC)c1OC.COc1cc(Nc2ncc3ccn(-c4cccc(C(=O)NCCN(C)C)n4)c3n2)cc(OC)c1OC.COc1cc(Nc2ncc3ccn(-c4cccc(CCC#N)c4)c3n2)cc(OC)c1OC.COc1cc(Nc2ncc3ccn(-c4cccc(CC[n+]5nnn[nH]5)c4)c3n2)cc(OC)c1OC.COc1ccc(-n2ccc3cnc(Nc4cc(OC)c(OC)c(OC)c4)nc32)cn1.

What is the InChIKey of 2-acetamido-5-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid;N-[2-(dimethylamino)ethyl]-6-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-2-carboxamide;7-(6-methoxy-3-pyridinyl)-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;7-[3-[2-(1H-pentazol-2-ium-2-yl)ethyl]phenyl]-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;3-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propanenitrile?

The InChIKey is CXQFBWOYNQBASN-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H29N7O4.C24H23N5O6.C24H23N5O3.C23H23N9O3.C21H21N5O4/c1-31(2)12-10-26-24(33)18-7-6-8-21(29-18)32-11-9-16-15-27-25(30-23(16)32)28-17-13-19(34-3)22(36-5)20(14-17)35-4;1-13(30)26-18-6-5-16(11-17(18)23(31)32)29-8-7-14-12-25-24(28-22(14)29)27-15-9-19(33-2)21(35-4)20(10-15)34-3;1-30-20-13-18(14-21(31-2)22(20)32-3)27-24-26-15-17-9-11-29(23(17)28-24)19-8-4-6-16(12-19)7-5-10-25;1-33-19-12-17(13-20(34-2)21(19)35-3)25-23-24-14-16-8-9-31(22(16)26-23)18-6-4-5-15(11-18)7-10-32-29-27-28-30-32;1-27-16-9-14(10-17(28-2)19(16)30-4)24-21-23-11-13-7-8-26(20(13)25-21)15-5-6-18(29-3)22-12-15/h6-9,11,13-15H,10,12H2,1-5H3,(H,26,33)(H,27,28,30);5-12H,1-4H3,(H,26,30)(H,31,32)(H,25,27,28);4,6,8-9,11-15H,5,7H2,1-3H3,(H,26,27,28);4-6,8-9,11-14H,7,10H2,1-3H3,(H,24,25,26);5-12H,1-4H3,(H,23,24,25)/p+1.

What are the key properties of 2-acetamido-5-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid;N-[2-(dimethylamino)ethyl]-6-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-2-carboxamide;7-(6-methoxy-3-pyridinyl)-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;7-[3-[2-(1H-pentazol-2-ium-2-yl)ethyl]phenyl]-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;3-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propanenitrile?

2-acetamido-5-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid;N-[2-(dimethylamino)ethyl]-6-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-2-carboxamide;7-(6-methoxy-3-pyridinyl)-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;7-[3-[2-(1H-pentazol-2-ium-2-yl)ethyl]phenyl]-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;3-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propanenitrile has a molecular weight of 2280.44 g/mol, XLogP of 17.20, 42 rotatable bonds, 9 hydrogen bond donors, and 46 hydrogen bond acceptors.

Where does this data come from?

All data for 2-acetamido-5-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid;N-[2-(dimethylamino)ethyl]-6-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-2-carboxamide;7-(6-methoxy-3-pyridinyl)-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;7-[3-[2-(1H-pentazol-2-ium-2-yl)ethyl]phenyl]-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;3-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propanenitrile is sourced from PubChem (CID 157292899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).