N-[4-[2-(dimethylamino)ethoxy]-2-methylphenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;N-[4-[2-(methylamino)ethyl]cyclohexyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;N-[2-methyl-4-[2-(methylamino)ethoxy]phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;3-methyl-4-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenol

C81H87N23O3 — CID 157352968

About N-[4-[2-(dimethylamino)ethoxy]-2-methylphenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;N-[4-[2-(methylamino)ethyl]cyclohexyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;N-[2-methyl-4-[2-(methylamino)ethoxy]phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;3-methyl-4-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenol

N-[4-[2-(dimethylamino)ethoxy]-2-methylphenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;N-[4-[2-(methylamino)ethyl]cyclohexyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;N-[2-methyl-4-[2-(methylamino)ethoxy]phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;3-methyl-4-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenol (PubChem CID 157352968) has the molecular formula C81H87N23O3 and a molecular weight of 1430.74 g/mol. Its IUPAC name is N-[4-[2-(dimethylamino)ethoxy]-2-methylphenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;N-[4-[2-(methylamino)ethyl]cyclohexyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;N-[2-methyl-4-[2-(methylamino)ethoxy]phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;3-methyl-4-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenol.

Molecular Properties

• Compound Name: N-[4-[2-(dimethylamino)ethoxy]-2-methylphenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;N-[4-[2-(methylamino)ethyl]cyclohexyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;N-[2-methyl-4-[2-(methylamino)ethoxy]phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;3-methyl-4-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenol
• PubChem CID: 157352968
• Molecular Formula: C81H87N23O3
• Molecular Weight: 1430.74 g/mol
• Exact Mass: 1429.74
• IUPAC Name: N-[4-[2-(dimethylamino)ethoxy]-2-methylphenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;N-[4-[2-(methylamino)ethyl]cyclohexyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;N-[2-methyl-4-[2-(methylamino)ethoxy]phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;3-methyl-4-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenol
• SMILES: CNCCC1CCC(Nc2nccc(-c3c[nH]c4ncccc34)n2)CC1.CNCCOc1ccc(Nc2nccc(-c3c[nH]c4ncccc34)n2)c(C)c1.Cc1cc(O)ccc1Nc1nccc(-c2c[nH]c3ncccc23)n1.Cc1cc(OCCN(C)C)ccc1Nc1nccc(-c2c[nH]c3ncccc23)n1
• InChI: InChI=1S/C22H24N6O.C21H22N6O.C20H26N6.C18H15N5O/c1-15-13-16(29-12-11-28(2)3)6-7-19(15)26-22-24-10-8-20(27-22)18-14-25-21-17(18)5-4-9-23-21;1-14-12-15(28-11-10-22-2)5-6-18(14)26-21-24-9-7-19(27-21)17-13-25-20-16(17)4-3-8-23-20;1-21-11-8-14-4-6-15(7-5-14)25-20-23-12-9-18(26-20)17-13-24-19-16(17)3-2-10-22-19;1-11-9-12(24)4-5-15(11)22-18-20-8-6-16(23-18)14-10-21-17-13(14)3-2-7-19-17/h4-10,13-14H,11-12H2,1-3H3,(H,23,25)(H,24,26,27);3-9,12-13,22H,10-11H2,1-2H3,(H,23,25)(H,24,26,27);2-3,9-10,12-15,21H,4-8,11H2,1H3,(H,22,24)(H,23,25,26);2-10,24H,1H3,(H,19,21)(H,20,22,23)
• InChIKey: BHTCRUSIZJWOTB-UHFFFAOYSA-N
• XLogP: 15.06
• TPSA: 331.95 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 22
• Rotatable Bonds: 23
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1430.74
LogP ≤ 5	15.06
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(dimethylamino)ethoxy]-2-methylphenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;N-[4-[2-(methylamino)ethyl]cyclohexyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;N-[2-methyl-4-[2-(methylamino)ethoxy]phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;3-methyl-4-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenol?

The IUPAC name of N-[4-[2-(dimethylamino)ethoxy]-2-methylphenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;N-[4-[2-(methylamino)ethyl]cyclohexyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;N-[2-methyl-4-[2-(methylamino)ethoxy]phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;3-methyl-4-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenol (CID 157352968) is N-[4-[2-(dimethylamino)ethoxy]-2-methylphenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;N-[4-[2-(methylamino)ethyl]cyclohexyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;N-[2-methyl-4-[2-(methylamino)ethoxy]phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;3-methyl-4-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenol.

What is the SMILES notation for N-[4-[2-(dimethylamino)ethoxy]-2-methylphenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;N-[4-[2-(methylamino)ethyl]cyclohexyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;N-[2-methyl-4-[2-(methylamino)ethoxy]phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;3-methyl-4-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenol?

The canonical SMILES for N-[4-[2-(dimethylamino)ethoxy]-2-methylphenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;N-[4-[2-(methylamino)ethyl]cyclohexyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;N-[2-methyl-4-[2-(methylamino)ethoxy]phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;3-methyl-4-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenol is CNCCC1CCC(Nc2nccc(-c3c[nH]c4ncccc34)n2)CC1.CNCCOc1ccc(Nc2nccc(-c3c[nH]c4ncccc34)n2)c(C)c1.Cc1cc(O)ccc1Nc1nccc(-c2c[nH]c3ncccc23)n1.Cc1cc(OCCN(C)C)ccc1Nc1nccc(-c2c[nH]c3ncccc23)n1.

What is the InChIKey of N-[4-[2-(dimethylamino)ethoxy]-2-methylphenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;N-[4-[2-(methylamino)ethyl]cyclohexyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;N-[2-methyl-4-[2-(methylamino)ethoxy]phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;3-methyl-4-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenol?

The InChIKey is BHTCRUSIZJWOTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O.C21H22N6O.C20H26N6.C18H15N5O/c1-15-13-16(29-12-11-28(2)3)6-7-19(15)26-22-24-10-8-20(27-22)18-14-25-21-17(18)5-4-9-23-21;1-14-12-15(28-11-10-22-2)5-6-18(14)26-21-24-9-7-19(27-21)17-13-25-20-16(17)4-3-8-23-20;1-21-11-8-14-4-6-15(7-5-14)25-20-23-12-9-18(26-20)17-13-24-19-16(17)3-2-10-22-19;1-11-9-12(24)4-5-15(11)22-18-20-8-6-16(23-18)14-10-21-17-13(14)3-2-7-19-17/h4-10,13-14H,11-12H2,1-3H3,(H,23,25)(H,24,26,27);3-9,12-13,22H,10-11H2,1-2H3,(H,23,25)(H,24,26,27);2-3,9-10,12-15,21H,4-8,11H2,1H3,(H,22,24)(H,23,25,26);2-10,24H,1H3,(H,19,21)(H,20,22,23).

What are the key properties of N-[4-[2-(dimethylamino)ethoxy]-2-methylphenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;N-[4-[2-(methylamino)ethyl]cyclohexyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;N-[2-methyl-4-[2-(methylamino)ethoxy]phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;3-methyl-4-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenol?

N-[4-[2-(dimethylamino)ethoxy]-2-methylphenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;N-[4-[2-(methylamino)ethyl]cyclohexyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;N-[2-methyl-4-[2-(methylamino)ethoxy]phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;3-methyl-4-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenol has a molecular weight of 1430.74 g/mol, XLogP of 15.06, 23 rotatable bonds, 11 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-(dimethylamino)ethoxy]-2-methylphenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;N-[4-[2-(methylamino)ethyl]cyclohexyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;N-[2-methyl-4-[2-(methylamino)ethoxy]phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;3-methyl-4-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenol is sourced from PubChem (CID 157352968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).