N-(2-cyanoethyl)-6-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-2-carboxamide;N-(cyanomethyl)-6-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-2-carboxamide;7-(6-fluoro-3-pyridinyl)-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;N-(2-pyrrolidin-1-ylethyl)-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide;2-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetic acid

C118H116FN29O20 — CID 158948722

About N-(2-cyanoethyl)-6-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-2-carboxamide;N-(cyanomethyl)-6-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-2-carboxamide;7-(6-fluoro-3-pyridinyl)-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;N-(2-pyrrolidin-1-ylethyl)-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide;2-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetic acid

N-(2-cyanoethyl)-6-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-2-carboxamide;N-(cyanomethyl)-6-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-2-carboxamide;7-(6-fluoro-3-pyridinyl)-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;N-(2-pyrrolidin-1-ylethyl)-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide;2-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetic acid (PubChem CID 158948722) has the molecular formula C118H116FN29O20 and a molecular weight of 2279.41 g/mol. Its IUPAC name is N-(2-cyanoethyl)-6-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-2-carboxamide;N-(cyanomethyl)-6-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-2-carboxamide;7-(6-fluoro-3-pyridinyl)-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;N-(2-pyrrolidin-1-ylethyl)-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide;2-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetic acid.

Molecular Properties

• Compound Name: N-(2-cyanoethyl)-6-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-2-carboxamide;N-(cyanomethyl)-6-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-2-carboxamide;7-(6-fluoro-3-pyridinyl)-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;N-(2-pyrrolidin-1-ylethyl)-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide;2-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetic acid
• PubChem CID: 158948722
• Molecular Formula: C118H116FN29O20
• Molecular Weight: 2279.41 g/mol
• Exact Mass: 2277.89
• IUPAC Name: N-(2-cyanoethyl)-6-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-2-carboxamide;N-(cyanomethyl)-6-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-2-carboxamide;7-(6-fluoro-3-pyridinyl)-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;N-(2-pyrrolidin-1-ylethyl)-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide;2-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetic acid
• SMILES: COc1cc(Nc2ncc3ccn(-c4ccc(F)nc4)c3n2)cc(OC)c1OC.COc1cc(Nc2ncc3ccn(-c4cccc(C(=O)NCC#N)n4)c3n2)cc(OC)c1OC.COc1cc(Nc2ncc3ccn(-c4cccc(C(=O)NCCC#N)n4)c3n2)cc(OC)c1OC.COc1cc(Nc2ncc3ccn(-c4cccc(C(=O)NCCN5CCCC5)c4)c3n2)cc(OC)c1OC.COc1cc(Nc2ncc3ccn(-c4cccc(CC(=O)O)c4)c3n2)cc(OC)c1OC
• InChI: InChI=1S/C28H32N6O4.C24H23N7O4.C23H21N7O4.C23H22N4O5.C20H18FN5O3/c1-36-23-16-21(17-24(37-2)25(23)38-3)31-28-30-18-20-9-13-34(26(20)32-28)22-8-6-7-19(15-22)27(35)29-10-14-33-11-4-5-12-33;1-33-18-12-16(13-19(34-2)21(18)35-3)28-24-27-14-15-8-11-31(22(15)30-24)20-7-4-6-17(29-20)23(32)26-10-5-9-25;1-32-17-11-15(12-18(33-2)20(17)34-3)27-23-26-13-14-7-10-30(21(14)29-23)19-6-4-5-16(28-19)22(31)25-9-8-24;1-30-18-11-16(12-19(31-2)21(18)32-3)25-23-24-13-15-7-8-27(22(15)26-23)17-6-4-5-14(9-17)10-20(28)29;1-27-15-8-13(9-16(28-2)18(15)29-3)24-20-23-10-12-6-7-26(19(12)25-20)14-4-5-17(21)22-11-14/h6-9,13,15-18H,4-5,10-12,14H2,1-3H3,(H,29,35)(H,30,31,32);4,6-8,11-14H,5,10H2,1-3H3,(H,26,32)(H,27,28,30);4-7,10-13H,9H2,1-3H3,(H,25,31)(H,26,27,29);4-9,11-13H,10H2,1-3H3,(H,28,29)(H,24,25,26);4-11H,1-3H3,(H,23,24,25)
• InChIKey: JLDONAOSRICPDN-UHFFFAOYSA-N
• XLogP: 17.62
• TPSA: 566.24 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 45
• Rotatable Bonds: 41
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2279.41
LogP ≤ 5	17.62
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	45

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-6-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-2-carboxamide;N-(cyanomethyl)-6-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-2-carboxamide;7-(6-fluoro-3-pyridinyl)-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;N-(2-pyrrolidin-1-ylethyl)-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide;2-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetic acid?

The IUPAC name of N-(2-cyanoethyl)-6-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-2-carboxamide;N-(cyanomethyl)-6-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-2-carboxamide;7-(6-fluoro-3-pyridinyl)-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;N-(2-pyrrolidin-1-ylethyl)-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide;2-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetic acid (CID 158948722) is N-(2-cyanoethyl)-6-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-2-carboxamide;N-(cyanomethyl)-6-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-2-carboxamide;7-(6-fluoro-3-pyridinyl)-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;N-(2-pyrrolidin-1-ylethyl)-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide;2-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetic acid.

What is the SMILES notation for N-(2-cyanoethyl)-6-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-2-carboxamide;N-(cyanomethyl)-6-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-2-carboxamide;7-(6-fluoro-3-pyridinyl)-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;N-(2-pyrrolidin-1-ylethyl)-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide;2-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetic acid?

The canonical SMILES for N-(2-cyanoethyl)-6-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-2-carboxamide;N-(cyanomethyl)-6-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-2-carboxamide;7-(6-fluoro-3-pyridinyl)-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;N-(2-pyrrolidin-1-ylethyl)-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide;2-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetic acid is COc1cc(Nc2ncc3ccn(-c4ccc(F)nc4)c3n2)cc(OC)c1OC.COc1cc(Nc2ncc3ccn(-c4cccc(C(=O)NCC#N)n4)c3n2)cc(OC)c1OC.COc1cc(Nc2ncc3ccn(-c4cccc(C(=O)NCCC#N)n4)c3n2)cc(OC)c1OC.COc1cc(Nc2ncc3ccn(-c4cccc(C(=O)NCCN5CCCC5)c4)c3n2)cc(OC)c1OC.COc1cc(Nc2ncc3ccn(-c4cccc(CC(=O)O)c4)c3n2)cc(OC)c1OC.

What is the InChIKey of N-(2-cyanoethyl)-6-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-2-carboxamide;N-(cyanomethyl)-6-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-2-carboxamide;7-(6-fluoro-3-pyridinyl)-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;N-(2-pyrrolidin-1-ylethyl)-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide;2-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetic acid?

The InChIKey is JLDONAOSRICPDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O4.C24H23N7O4.C23H21N7O4.C23H22N4O5.C20H18FN5O3/c1-36-23-16-21(17-24(37-2)25(23)38-3)31-28-30-18-20-9-13-34(26(20)32-28)22-8-6-7-19(15-22)27(35)29-10-14-33-11-4-5-12-33;1-33-18-12-16(13-19(34-2)21(18)35-3)28-24-27-14-15-8-11-31(22(15)30-24)20-7-4-6-17(29-20)23(32)26-10-5-9-25;1-32-17-11-15(12-18(33-2)20(17)34-3)27-23-26-13-14-7-10-30(21(14)29-23)19-6-4-5-16(28-19)22(31)25-9-8-24;1-30-18-11-16(12-19(31-2)21(18)32-3)25-23-24-13-15-7-8-27(22(15)26-23)17-6-4-5-14(9-17)10-20(28)29;1-27-15-8-13(9-16(28-2)18(15)29-3)24-20-23-10-12-6-7-26(19(12)25-20)14-4-5-17(21)22-11-14/h6-9,13,15-18H,4-5,10-12,14H2,1-3H3,(H,29,35)(H,30,31,32);4,6-8,11-14H,5,10H2,1-3H3,(H,26,32)(H,27,28,30);4-7,10-13H,9H2,1-3H3,(H,25,31)(H,26,27,29);4-9,11-13H,10H2,1-3H3,(H,28,29)(H,24,25,26);4-11H,1-3H3,(H,23,24,25).

What are the key properties of N-(2-cyanoethyl)-6-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-2-carboxamide;N-(cyanomethyl)-6-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-2-carboxamide;7-(6-fluoro-3-pyridinyl)-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;N-(2-pyrrolidin-1-ylethyl)-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide;2-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetic acid?

N-(2-cyanoethyl)-6-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-2-carboxamide;N-(cyanomethyl)-6-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-2-carboxamide;7-(6-fluoro-3-pyridinyl)-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;N-(2-pyrrolidin-1-ylethyl)-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide;2-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetic acid has a molecular weight of 2279.41 g/mol, XLogP of 17.62, 41 rotatable bonds, 9 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-cyanoethyl)-6-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-2-carboxamide;N-(cyanomethyl)-6-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-2-carboxamide;7-(6-fluoro-3-pyridinyl)-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;N-(2-pyrrolidin-1-ylethyl)-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide;2-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetic acid is sourced from PubChem (CID 158948722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).