5-ethoxy-1-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]pentan-1-one;7-[(3-methoxyphenyl)methyl]-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;7-(5-methyl-2-pyridinyl)-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;7-pyridin-4-yl-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;7-thiophen-2-yl-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine

C111H114N22O18S — CID 158370952

About 5-ethoxy-1-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]pentan-1-one;7-[(3-methoxyphenyl)methyl]-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;7-(5-methyl-2-pyridinyl)-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;7-pyridin-4-yl-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;7-thiophen-2-yl-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine

5-ethoxy-1-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]pentan-1-one;7-[(3-methoxyphenyl)methyl]-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;7-(5-methyl-2-pyridinyl)-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;7-pyridin-4-yl-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;7-thiophen-2-yl-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 158370952) has the molecular formula C111H114N22O18S and a molecular weight of 2076.34 g/mol. Its IUPAC name is 5-ethoxy-1-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]pentan-1-one;7-[(3-methoxyphenyl)methyl]-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;7-(5-methyl-2-pyridinyl)-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;7-pyridin-4-yl-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;7-thiophen-2-yl-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-ethoxy-1-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]pentan-1-one;7-[(3-methoxyphenyl)methyl]-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;7-(5-methyl-2-pyridinyl)-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;7-pyridin-4-yl-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;7-thiophen-2-yl-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine
• PubChem CID: 158370952
• Molecular Formula: C111H114N22O18S
• Molecular Weight: 2076.34 g/mol
• Exact Mass: 2074.84
• IUPAC Name: 5-ethoxy-1-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]pentan-1-one;7-[(3-methoxyphenyl)methyl]-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;7-(5-methyl-2-pyridinyl)-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;7-pyridin-4-yl-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;7-thiophen-2-yl-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine
• SMILES: CCOCCCCC(=O)c1cccc(-n2ccc3cnc(Nc4cc(OC)c(OC)c(OC)c4)nc32)c1.COc1cc(Nc2ncc3ccn(-c4ccc(C)cn4)c3n2)cc(OC)c1OC.COc1cc(Nc2ncc3ccn(-c4cccs4)c3n2)cc(OC)c1OC.COc1cc(Nc2ncc3ccn(-c4ccncc4)c3n2)cc(OC)c1OC.COc1cccc(Cn2ccc3cnc(Nc4cc(OC)c(OC)c(OC)c4)nc32)c1
• InChI: InChI=1S/C28H32N4O5.C23H24N4O4.C21H21N5O3.C20H19N5O3.C19H18N4O3S/c1-5-37-14-7-6-11-23(33)19-9-8-10-22(15-19)32-13-12-20-18-29-28(31-27(20)32)30-21-16-24(34-2)26(36-4)25(17-21)35-3;1-28-18-7-5-6-15(10-18)14-27-9-8-16-13-24-23(26-22(16)27)25-17-11-19(29-2)21(31-4)20(12-17)30-3;1-13-5-6-18(22-11-13)26-8-7-14-12-23-21(25-20(14)26)24-15-9-16(27-2)19(29-4)17(10-15)28-3;1-26-16-10-14(11-17(27-2)18(16)28-3)23-20-22-12-13-6-9-25(19(13)24-20)15-4-7-21-8-5-15;1-24-14-9-13(10-15(25-2)17(14)26-3)21-19-20-11-12-6-7-23(18(12)22-19)16-5-4-8-27-16/h8-10,12-13,15-18H,5-7,11,14H2,1-4H3,(H,29,30,31);5-13H,14H2,1-4H3,(H,24,25,26);5-12H,1-4H3,(H,23,24,25);4-12H,1-3H3,(H,22,23,24);4-11H,1-3H3,(H,20,21,22)
• InChIKey: GUPJHWIEQAPLHV-UHFFFAOYSA-N
• XLogP: 21.57
• TPSA: 413.46 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 41
• Rotatable Bonds: 39
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2076.34
LogP ≤ 5	21.57
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-1-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]pentan-1-one;7-[(3-methoxyphenyl)methyl]-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;7-(5-methyl-2-pyridinyl)-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;7-pyridin-4-yl-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;7-thiophen-2-yl-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine?

The IUPAC name of 5-ethoxy-1-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]pentan-1-one;7-[(3-methoxyphenyl)methyl]-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;7-(5-methyl-2-pyridinyl)-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;7-pyridin-4-yl-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;7-thiophen-2-yl-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine (CID 158370952) is 5-ethoxy-1-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]pentan-1-one;7-[(3-methoxyphenyl)methyl]-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;7-(5-methyl-2-pyridinyl)-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;7-pyridin-4-yl-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;7-thiophen-2-yl-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine.

What is the SMILES notation for 5-ethoxy-1-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]pentan-1-one;7-[(3-methoxyphenyl)methyl]-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;7-(5-methyl-2-pyridinyl)-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;7-pyridin-4-yl-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;7-thiophen-2-yl-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine?

The canonical SMILES for 5-ethoxy-1-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]pentan-1-one;7-[(3-methoxyphenyl)methyl]-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;7-(5-methyl-2-pyridinyl)-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;7-pyridin-4-yl-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;7-thiophen-2-yl-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine is CCOCCCCC(=O)c1cccc(-n2ccc3cnc(Nc4cc(OC)c(OC)c(OC)c4)nc32)c1.COc1cc(Nc2ncc3ccn(-c4ccc(C)cn4)c3n2)cc(OC)c1OC.COc1cc(Nc2ncc3ccn(-c4cccs4)c3n2)cc(OC)c1OC.COc1cc(Nc2ncc3ccn(-c4ccncc4)c3n2)cc(OC)c1OC.COc1cccc(Cn2ccc3cnc(Nc4cc(OC)c(OC)c(OC)c4)nc32)c1.

What is the InChIKey of 5-ethoxy-1-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]pentan-1-one;7-[(3-methoxyphenyl)methyl]-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;7-(5-methyl-2-pyridinyl)-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;7-pyridin-4-yl-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;7-thiophen-2-yl-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine?

The InChIKey is GUPJHWIEQAPLHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O5.C23H24N4O4.C21H21N5O3.C20H19N5O3.C19H18N4O3S/c1-5-37-14-7-6-11-23(33)19-9-8-10-22(15-19)32-13-12-20-18-29-28(31-27(20)32)30-21-16-24(34-2)26(36-4)25(17-21)35-3;1-28-18-7-5-6-15(10-18)14-27-9-8-16-13-24-23(26-22(16)27)25-17-11-19(29-2)21(31-4)20(12-17)30-3;1-13-5-6-18(22-11-13)26-8-7-14-12-23-21(25-20(14)26)24-15-9-16(27-2)19(29-4)17(10-15)28-3;1-26-16-10-14(11-17(27-2)18(16)28-3)23-20-22-12-13-6-9-25(19(13)24-20)15-4-7-21-8-5-15;1-24-14-9-13(10-15(25-2)17(14)26-3)21-19-20-11-12-6-7-23(18(12)22-19)16-5-4-8-27-16/h8-10,12-13,15-18H,5-7,11,14H2,1-4H3,(H,29,30,31);5-13H,14H2,1-4H3,(H,24,25,26);5-12H,1-4H3,(H,23,24,25);4-12H,1-3H3,(H,22,23,24);4-11H,1-3H3,(H,20,21,22).

What are the key properties of 5-ethoxy-1-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]pentan-1-one;7-[(3-methoxyphenyl)methyl]-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;7-(5-methyl-2-pyridinyl)-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;7-pyridin-4-yl-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;7-thiophen-2-yl-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine?

5-ethoxy-1-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]pentan-1-one;7-[(3-methoxyphenyl)methyl]-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;7-(5-methyl-2-pyridinyl)-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;7-pyridin-4-yl-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;7-thiophen-2-yl-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 2076.34 g/mol, XLogP of 21.57, 39 rotatable bonds, 5 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethoxy-1-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]pentan-1-one;7-[(3-methoxyphenyl)methyl]-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;7-(5-methyl-2-pyridinyl)-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;7-pyridin-4-yl-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;7-thiophen-2-yl-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 158370952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).