N-(2-bromophenyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;N-[4-[2-(ethylamino)ethyl]phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;N-(4-methoxy-2-methylphenyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;N-[4-[2-(methylamino)ethyl]phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine

C77H71BrN22O — CID 161174095

About N-(2-bromophenyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;N-[4-[2-(ethylamino)ethyl]phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;N-(4-methoxy-2-methylphenyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;N-[4-[2-(methylamino)ethyl]phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine

N-(2-bromophenyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;N-[4-[2-(ethylamino)ethyl]phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;N-(4-methoxy-2-methylphenyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;N-[4-[2-(methylamino)ethyl]phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine (PubChem CID 161174095) has the molecular formula C77H71BrN22O and a molecular weight of 1400.47 g/mol. Its IUPAC name is N-(2-bromophenyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;N-[4-[2-(ethylamino)ethyl]phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;N-(4-methoxy-2-methylphenyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;N-[4-[2-(methylamino)ethyl]phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-(2-bromophenyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;N-[4-[2-(ethylamino)ethyl]phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;N-(4-methoxy-2-methylphenyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;N-[4-[2-(methylamino)ethyl]phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
• PubChem CID: 161174095
• Molecular Formula: C77H71BrN22O
• Molecular Weight: 1400.47 g/mol
• Exact Mass: 1398.54
• IUPAC Name: N-(2-bromophenyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;N-[4-[2-(ethylamino)ethyl]phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;N-(4-methoxy-2-methylphenyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;N-[4-[2-(methylamino)ethyl]phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
• SMILES: Brc1ccccc1Nc1nccc(-c2c[nH]c3ncccc23)n1.CCNCCc1ccc(Nc2nccc(-c3c[nH]c4ncccc34)n2)cc1.CNCCc1ccc(Nc2nccc(-c3c[nH]c4ncccc34)n2)cc1.COc1ccc(Nc2nccc(-c3c[nH]c4ncccc34)n2)c(C)c1
• InChI: InChI=1S/C21H22N6.C20H20N6.C19H17N5O.C17H12BrN5/c1-2-22-12-9-15-5-7-16(8-6-15)26-21-24-13-10-19(27-21)18-14-25-20-17(18)4-3-11-23-20;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;1-12-10-13(25-2)5-6-16(12)23-19-21-9-7-17(24-19)15-11-22-18-14(15)4-3-8-20-18;18-13-5-1-2-6-15(13)23-17-20-9-7-14(22-17)12-10-21-16-11(12)4-3-8-19-16/h3-8,10-11,13-14,22H,2,9,12H2,1H3,(H,23,25)(H,24,26,27);2-7,9-10,12-13,21H,8,11H2,1H3,(H,22,24)(H,23,25,26);3-11H,1-2H3,(H,20,22)(H,21,23,24);1-10H,(H,19,21)(H,20,22,23)
• InChIKey: UROMAKRAKDBTDP-UHFFFAOYSA-N
• XLogP: 16.05
• TPSA: 299.25 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 19
• Rotatable Bonds: 20
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1400.47
LogP ≤ 5	16.05
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-bromophenyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;N-[4-[2-(ethylamino)ethyl]phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;N-(4-methoxy-2-methylphenyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;N-[4-[2-(methylamino)ethyl]phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine?

The IUPAC name of N-(2-bromophenyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;N-[4-[2-(ethylamino)ethyl]phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;N-(4-methoxy-2-methylphenyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;N-[4-[2-(methylamino)ethyl]phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine (CID 161174095) is N-(2-bromophenyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;N-[4-[2-(ethylamino)ethyl]phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;N-(4-methoxy-2-methylphenyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;N-[4-[2-(methylamino)ethyl]phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine.

What is the SMILES notation for N-(2-bromophenyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;N-[4-[2-(ethylamino)ethyl]phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;N-(4-methoxy-2-methylphenyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;N-[4-[2-(methylamino)ethyl]phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine?

The canonical SMILES for N-(2-bromophenyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;N-[4-[2-(ethylamino)ethyl]phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;N-(4-methoxy-2-methylphenyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;N-[4-[2-(methylamino)ethyl]phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine is Brc1ccccc1Nc1nccc(-c2c[nH]c3ncccc23)n1.CCNCCc1ccc(Nc2nccc(-c3c[nH]c4ncccc34)n2)cc1.CNCCc1ccc(Nc2nccc(-c3c[nH]c4ncccc34)n2)cc1.COc1ccc(Nc2nccc(-c3c[nH]c4ncccc34)n2)c(C)c1.

What is the InChIKey of N-(2-bromophenyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;N-[4-[2-(ethylamino)ethyl]phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;N-(4-methoxy-2-methylphenyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;N-[4-[2-(methylamino)ethyl]phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine?

The InChIKey is UROMAKRAKDBTDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6.C20H20N6.C19H17N5O.C17H12BrN5/c1-2-22-12-9-15-5-7-16(8-6-15)26-21-24-13-10-19(27-21)18-14-25-20-17(18)4-3-11-23-20;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;1-12-10-13(25-2)5-6-16(12)23-19-21-9-7-17(24-19)15-11-22-18-14(15)4-3-8-20-18;18-13-5-1-2-6-15(13)23-17-20-9-7-14(22-17)12-10-21-16-11(12)4-3-8-19-16/h3-8,10-11,13-14,22H,2,9,12H2,1H3,(H,23,25)(H,24,26,27);2-7,9-10,12-13,21H,8,11H2,1H3,(H,22,24)(H,23,25,26);3-11H,1-2H3,(H,20,22)(H,21,23,24);1-10H,(H,19,21)(H,20,22,23).

What are the key properties of N-(2-bromophenyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;N-[4-[2-(ethylamino)ethyl]phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;N-(4-methoxy-2-methylphenyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;N-[4-[2-(methylamino)ethyl]phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine?

N-(2-bromophenyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;N-[4-[2-(ethylamino)ethyl]phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;N-(4-methoxy-2-methylphenyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;N-[4-[2-(methylamino)ethyl]phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine has a molecular weight of 1400.47 g/mol, XLogP of 16.05, 20 rotatable bonds, 10 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-bromophenyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;N-[4-[2-(ethylamino)ethyl]phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;N-(4-methoxy-2-methylphenyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;N-[4-[2-(methylamino)ethyl]phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 161174095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).