N-(4-iodo-2-methylphenyl)-7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-amine;[4-methyl-3-[(7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]methanol;methyl 3-[[2-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetyl]amino]propanoate;1-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]butan-1-one

C89H86IN19O11 — CID 158258807

About N-(4-iodo-2-methylphenyl)-7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-amine;[4-methyl-3-[(7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]methanol;methyl 3-[[2-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetyl]amino]propanoate;1-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]butan-1-one

N-(4-iodo-2-methylphenyl)-7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-amine;[4-methyl-3-[(7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]methanol;methyl 3-[[2-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetyl]amino]propanoate;1-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]butan-1-one (PubChem CID 158258807) has the molecular formula C89H86IN19O11 and a molecular weight of 1724.69 g/mol. Its IUPAC name is N-(4-iodo-2-methylphenyl)-7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-amine;[4-methyl-3-[(7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]methanol;methyl 3-[[2-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetyl]amino]propanoate;1-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]butan-1-one.

Molecular Properties

• Compound Name: N-(4-iodo-2-methylphenyl)-7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-amine;[4-methyl-3-[(7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]methanol;methyl 3-[[2-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetyl]amino]propanoate;1-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]butan-1-one
• PubChem CID: 158258807
• Molecular Formula: C89H86IN19O11
• Molecular Weight: 1724.69 g/mol
• Exact Mass: 1723.58
• IUPAC Name: N-(4-iodo-2-methylphenyl)-7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-amine;[4-methyl-3-[(7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]methanol;methyl 3-[[2-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetyl]amino]propanoate;1-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]butan-1-one
• SMILES: CCCC(=O)c1cccc(-n2ccc3cnc(Nc4cc(OC)c(OC)c(OC)c4)nc32)c1.COC(=O)CCNC(=O)Cc1cccc(-n2ccc3cnc(Nc4cc(OC)c(OC)c(OC)c4)nc32)c1.Cc1cc(I)ccc1Nc1ncc2ccn(-c3ccccn3)c2n1.Cc1ccc(CO)cc1Nc1ncc2ccn(-c3ccccn3)c2n1
• InChI: InChI=1S/C27H29N5O6.C25H26N4O4.C19H17N5O.C18H14IN5/c1-35-21-14-19(15-22(36-2)25(21)38-4)30-27-29-16-18-9-11-32(26(18)31-27)20-7-5-6-17(12-20)13-23(33)28-10-8-24(34)37-3;1-5-7-20(30)16-8-6-9-19(12-16)29-11-10-17-15-26-25(28-24(17)29)27-18-13-21(31-2)23(33-4)22(14-18)32-3;1-13-5-6-14(12-25)10-16(13)22-19-21-11-15-7-9-24(18(15)23-19)17-4-2-3-8-20-17;1-12-10-14(19)5-6-15(12)22-18-21-11-13-7-9-24(17(13)23-18)16-4-2-3-8-20-16/h5-7,9,11-12,14-16H,8,10,13H2,1-4H3,(H,28,33)(H,29,30,31);6,8-15H,5,7H2,1-4H3,(H,26,27,28);2-11,25H,12H2,1H3,(H,21,22,23);2-11H,1H3,(H,21,22,23)
• InChIKey: GHPSBBSYSHJKAI-UHFFFAOYSA-N
• XLogP: 16.42
• TPSA: 344.82 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 29
• Rotatable Bonds: 27
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1724.69
LogP ≤ 5	16.42
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-iodo-2-methylphenyl)-7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-amine;[4-methyl-3-[(7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]methanol;methyl 3-[[2-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetyl]amino]propanoate;1-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]butan-1-one?

The IUPAC name of N-(4-iodo-2-methylphenyl)-7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-amine;[4-methyl-3-[(7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]methanol;methyl 3-[[2-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetyl]amino]propanoate;1-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]butan-1-one (CID 158258807) is N-(4-iodo-2-methylphenyl)-7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-amine;[4-methyl-3-[(7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]methanol;methyl 3-[[2-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetyl]amino]propanoate;1-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]butan-1-one.

What is the SMILES notation for N-(4-iodo-2-methylphenyl)-7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-amine;[4-methyl-3-[(7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]methanol;methyl 3-[[2-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetyl]amino]propanoate;1-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]butan-1-one?

The canonical SMILES for N-(4-iodo-2-methylphenyl)-7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-amine;[4-methyl-3-[(7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]methanol;methyl 3-[[2-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetyl]amino]propanoate;1-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]butan-1-one is CCCC(=O)c1cccc(-n2ccc3cnc(Nc4cc(OC)c(OC)c(OC)c4)nc32)c1.COC(=O)CCNC(=O)Cc1cccc(-n2ccc3cnc(Nc4cc(OC)c(OC)c(OC)c4)nc32)c1.Cc1cc(I)ccc1Nc1ncc2ccn(-c3ccccn3)c2n1.Cc1ccc(CO)cc1Nc1ncc2ccn(-c3ccccn3)c2n1.

What is the InChIKey of N-(4-iodo-2-methylphenyl)-7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-amine;[4-methyl-3-[(7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]methanol;methyl 3-[[2-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetyl]amino]propanoate;1-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]butan-1-one?

The InChIKey is GHPSBBSYSHJKAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O6.C25H26N4O4.C19H17N5O.C18H14IN5/c1-35-21-14-19(15-22(36-2)25(21)38-4)30-27-29-16-18-9-11-32(26(18)31-27)20-7-5-6-17(12-20)13-23(33)28-10-8-24(34)37-3;1-5-7-20(30)16-8-6-9-19(12-16)29-11-10-17-15-26-25(28-24(17)29)27-18-13-21(31-2)23(33-4)22(14-18)32-3;1-13-5-6-14(12-25)10-16(13)22-19-21-11-15-7-9-24(18(15)23-19)17-4-2-3-8-20-17;1-12-10-14(19)5-6-15(12)22-18-21-11-13-7-9-24(17(13)23-18)16-4-2-3-8-20-16/h5-7,9,11-12,14-16H,8,10,13H2,1-4H3,(H,28,33)(H,29,30,31);6,8-15H,5,7H2,1-4H3,(H,26,27,28);2-11,25H,12H2,1H3,(H,21,22,23);2-11H,1H3,(H,21,22,23).

What are the key properties of N-(4-iodo-2-methylphenyl)-7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-amine;[4-methyl-3-[(7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]methanol;methyl 3-[[2-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetyl]amino]propanoate;1-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]butan-1-one?

N-(4-iodo-2-methylphenyl)-7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-amine;[4-methyl-3-[(7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]methanol;methyl 3-[[2-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetyl]amino]propanoate;1-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]butan-1-one has a molecular weight of 1724.69 g/mol, XLogP of 16.42, 27 rotatable bonds, 6 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-iodo-2-methylphenyl)-7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-amine;[4-methyl-3-[(7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]methanol;methyl 3-[[2-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetyl]amino]propanoate;1-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]butan-1-one is sourced from PubChem (CID 158258807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).