2-amino-5-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid;N,N-dimethyl-3-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propanamide;methyl 4-oxo-4-[6-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]butanoate;7-(1,3-thiazol-2-yl)-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;1-[6-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]propan-1-one

C114H115N25O22S — CID 159200977

About 2-amino-5-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid;N,N-dimethyl-3-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propanamide;methyl 4-oxo-4-[6-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]butanoate;7-(1,3-thiazol-2-yl)-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;1-[6-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]propan-1-one

2-amino-5-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid;N,N-dimethyl-3-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propanamide;methyl 4-oxo-4-[6-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]butanoate;7-(1,3-thiazol-2-yl)-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;1-[6-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]propan-1-one (PubChem CID 159200977) has the molecular formula C114H115N25O22S and a molecular weight of 2219.39 g/mol. Its IUPAC name is 2-amino-5-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid;N,N-dimethyl-3-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propanamide;methyl 4-oxo-4-[6-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]butanoate;7-(1,3-thiazol-2-yl)-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;1-[6-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]propan-1-one.

Molecular Properties

• Compound Name: 2-amino-5-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid;N,N-dimethyl-3-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propanamide;methyl 4-oxo-4-[6-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]butanoate;7-(1,3-thiazol-2-yl)-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;1-[6-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]propan-1-one
• PubChem CID: 159200977
• Molecular Formula: C114H115N25O22S
• Molecular Weight: 2219.39 g/mol
• Exact Mass: 2217.84
• IUPAC Name: 2-amino-5-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid;N,N-dimethyl-3-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propanamide;methyl 4-oxo-4-[6-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]butanoate;7-(1,3-thiazol-2-yl)-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;1-[6-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]propan-1-one
• SMILES: CCC(=O)c1cccc(-n2ccc3cnc(Nc4cc(OC)c(OC)c(OC)c4)nc32)n1.COC(=O)CCC(=O)c1cccc(-n2ccc3cnc(Nc4cc(OC)c(OC)c(OC)c4)nc32)n1.COc1cc(Nc2ncc3ccn(-c4ccc(N)c(C(=O)O)c4)c3n2)cc(OC)c1OC.COc1cc(Nc2ncc3ccn(-c4cccc(CCC(=O)N(C)C)c4)c3n2)cc(OC)c1OC.COc1cc(Nc2ncc3ccn(-c4nccs4)c3n2)cc(OC)c1OC
• InChI: InChI=1S/C26H29N5O4.C25H25N5O6.C23H23N5O4.C22H21N5O5.C18H17N5O3S/c1-30(2)23(32)10-9-17-7-6-8-20(13-17)31-12-11-18-16-27-26(29-25(18)31)28-19-14-21(33-3)24(35-5)22(15-19)34-4;1-33-19-12-16(13-20(34-2)23(19)36-4)27-25-26-14-15-10-11-30(24(15)29-25)21-7-5-6-17(28-21)18(31)8-9-22(32)35-3;1-5-17(29)16-7-6-8-20(26-16)28-10-9-14-13-24-23(27-22(14)28)25-15-11-18(30-2)21(32-4)19(12-15)31-3;1-30-17-8-13(9-18(31-2)19(17)32-3)25-22-24-11-12-6-7-27(20(12)26-22)14-4-5-16(23)15(10-14)21(28)29;1-24-13-8-12(9-14(25-2)15(13)26-3)21-17-20-10-11-4-6-23(16(11)22-17)18-19-5-7-27-18/h6-8,11-16H,9-10H2,1-5H3,(H,27,28,29);5-7,10-14H,8-9H2,1-4H3,(H,26,27,29);6-13H,5H2,1-4H3,(H,24,25,27);4-11H,23H2,1-3H3,(H,28,29)(H,24,25,26);4-10H,1-3H3,(H,20,21,22)
• InChIKey: KPHBICBWBCLDMS-UHFFFAOYSA-N
• XLogP: 19.23
• TPSA: 534.89 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 46
• Rotatable Bonds: 40
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2219.39
LogP ≤ 5	19.23
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	46

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid;N,N-dimethyl-3-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propanamide;methyl 4-oxo-4-[6-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]butanoate;7-(1,3-thiazol-2-yl)-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;1-[6-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]propan-1-one?

The IUPAC name of 2-amino-5-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid;N,N-dimethyl-3-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propanamide;methyl 4-oxo-4-[6-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]butanoate;7-(1,3-thiazol-2-yl)-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;1-[6-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]propan-1-one (CID 159200977) is 2-amino-5-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid;N,N-dimethyl-3-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propanamide;methyl 4-oxo-4-[6-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]butanoate;7-(1,3-thiazol-2-yl)-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;1-[6-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]propan-1-one.

What is the SMILES notation for 2-amino-5-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid;N,N-dimethyl-3-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propanamide;methyl 4-oxo-4-[6-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]butanoate;7-(1,3-thiazol-2-yl)-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;1-[6-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]propan-1-one?

The canonical SMILES for 2-amino-5-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid;N,N-dimethyl-3-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propanamide;methyl 4-oxo-4-[6-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]butanoate;7-(1,3-thiazol-2-yl)-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;1-[6-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]propan-1-one is CCC(=O)c1cccc(-n2ccc3cnc(Nc4cc(OC)c(OC)c(OC)c4)nc32)n1.COC(=O)CCC(=O)c1cccc(-n2ccc3cnc(Nc4cc(OC)c(OC)c(OC)c4)nc32)n1.COc1cc(Nc2ncc3ccn(-c4ccc(N)c(C(=O)O)c4)c3n2)cc(OC)c1OC.COc1cc(Nc2ncc3ccn(-c4cccc(CCC(=O)N(C)C)c4)c3n2)cc(OC)c1OC.COc1cc(Nc2ncc3ccn(-c4nccs4)c3n2)cc(OC)c1OC.

What is the InChIKey of 2-amino-5-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid;N,N-dimethyl-3-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propanamide;methyl 4-oxo-4-[6-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]butanoate;7-(1,3-thiazol-2-yl)-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;1-[6-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]propan-1-one?

The InChIKey is KPHBICBWBCLDMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O4.C25H25N5O6.C23H23N5O4.C22H21N5O5.C18H17N5O3S/c1-30(2)23(32)10-9-17-7-6-8-20(13-17)31-12-11-18-16-27-26(29-25(18)31)28-19-14-21(33-3)24(35-5)22(15-19)34-4;1-33-19-12-16(13-20(34-2)23(19)36-4)27-25-26-14-15-10-11-30(24(15)29-25)21-7-5-6-17(28-21)18(31)8-9-22(32)35-3;1-5-17(29)16-7-6-8-20(26-16)28-10-9-14-13-24-23(27-22(14)28)25-15-11-18(30-2)21(32-4)19(12-15)31-3;1-30-17-8-13(9-18(31-2)19(17)32-3)25-22-24-11-12-6-7-27(20(12)26-22)14-4-5-16(23)15(10-14)21(28)29;1-24-13-8-12(9-14(25-2)15(13)26-3)21-17-20-10-11-4-6-23(16(11)22-17)18-19-5-7-27-18/h6-8,11-16H,9-10H2,1-5H3,(H,27,28,29);5-7,10-14H,8-9H2,1-4H3,(H,26,27,29);6-13H,5H2,1-4H3,(H,24,25,27);4-11H,23H2,1-3H3,(H,28,29)(H,24,25,26);4-10H,1-3H3,(H,20,21,22).

What are the key properties of 2-amino-5-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid;N,N-dimethyl-3-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propanamide;methyl 4-oxo-4-[6-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]butanoate;7-(1,3-thiazol-2-yl)-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;1-[6-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]propan-1-one?

2-amino-5-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid;N,N-dimethyl-3-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propanamide;methyl 4-oxo-4-[6-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]butanoate;7-(1,3-thiazol-2-yl)-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;1-[6-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]propan-1-one has a molecular weight of 2219.39 g/mol, XLogP of 19.23, 40 rotatable bonds, 7 hydrogen bond donors, and 46 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid;N,N-dimethyl-3-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propanamide;methyl 4-oxo-4-[6-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]butanoate;7-(1,3-thiazol-2-yl)-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;1-[6-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]propan-1-one is sourced from PubChem (CID 159200977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).