N-(4-bromo-2-methylphenyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;N-(4-ethoxyphenyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;4-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenol;4-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]cyclohexane-1,4-diamine

C71H64BrN21O2 — CID 161295221

About N-(4-bromo-2-methylphenyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;N-(4-ethoxyphenyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;4-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenol;4-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]cyclohexane-1,4-diamine

N-(4-bromo-2-methylphenyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;N-(4-ethoxyphenyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;4-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenol;4-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]cyclohexane-1,4-diamine (PubChem CID 161295221) has the molecular formula C71H64BrN21O2 and a molecular weight of 1323.34 g/mol. Its IUPAC name is N-(4-bromo-2-methylphenyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;N-(4-ethoxyphenyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;4-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenol;4-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]cyclohexane-1,4-diamine.

Molecular Properties

• Compound Name: N-(4-bromo-2-methylphenyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;N-(4-ethoxyphenyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;4-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenol;4-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]cyclohexane-1,4-diamine
• PubChem CID: 161295221
• Molecular Formula: C71H64BrN21O2
• Molecular Weight: 1323.34 g/mol
• Exact Mass: 1321.47
• IUPAC Name: N-(4-bromo-2-methylphenyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;N-(4-ethoxyphenyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;4-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenol;4-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]cyclohexane-1,4-diamine
• SMILES: CCOc1ccc(Nc2nccc(-c3c[nH]c4ncccc34)n2)cc1.Cc1cc(Br)ccc1Nc1nccc(-c2c[nH]c3ncccc23)n1.NC1CCC(Nc2nccc(-c3c[nH]c4ncccc34)n2)CC1.Oc1ccc(Nc2nccc(-c3c[nH]c4ncccc34)n2)cc1
• InChI: InChI=1S/C19H17N5O.C18H14BrN5.C17H20N6.C17H13N5O/c1-2-25-14-7-5-13(6-8-14)23-19-21-11-9-17(24-19)16-12-22-18-15(16)4-3-10-20-18;1-11-9-12(19)4-5-15(11)23-18-21-8-6-16(24-18)14-10-22-17-13(14)3-2-7-20-17;18-11-3-5-12(6-4-11)22-17-20-9-7-15(23-17)14-10-21-16-13(14)2-1-8-19-16;23-12-5-3-11(4-6-12)21-17-19-9-7-15(22-17)14-10-20-16-13(14)2-1-8-18-16/h3-12H,2H2,1H3,(H,20,22)(H,21,23,24);2-10H,1H3,(H,20,22)(H,21,23,24);1-2,7-12H,3-6,18H2,(H,19,21)(H,20,22,23);1-10,23H,(H,18,20)(H,19,21,22)
• InChIKey: VGWOKTPAKWUCGM-UHFFFAOYSA-N
• XLogP: 15.17
• TPSA: 321.44 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 19
• Rotatable Bonds: 14
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1323.34
LogP ≤ 5	15.17
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-methylphenyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;N-(4-ethoxyphenyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;4-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenol;4-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]cyclohexane-1,4-diamine?

The IUPAC name of N-(4-bromo-2-methylphenyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;N-(4-ethoxyphenyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;4-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenol;4-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]cyclohexane-1,4-diamine (CID 161295221) is N-(4-bromo-2-methylphenyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;N-(4-ethoxyphenyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;4-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenol;4-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]cyclohexane-1,4-diamine.

What is the SMILES notation for N-(4-bromo-2-methylphenyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;N-(4-ethoxyphenyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;4-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenol;4-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]cyclohexane-1,4-diamine?

The canonical SMILES for N-(4-bromo-2-methylphenyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;N-(4-ethoxyphenyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;4-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenol;4-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]cyclohexane-1,4-diamine is CCOc1ccc(Nc2nccc(-c3c[nH]c4ncccc34)n2)cc1.Cc1cc(Br)ccc1Nc1nccc(-c2c[nH]c3ncccc23)n1.NC1CCC(Nc2nccc(-c3c[nH]c4ncccc34)n2)CC1.Oc1ccc(Nc2nccc(-c3c[nH]c4ncccc34)n2)cc1.

What is the InChIKey of N-(4-bromo-2-methylphenyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;N-(4-ethoxyphenyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;4-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenol;4-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]cyclohexane-1,4-diamine?

The InChIKey is VGWOKTPAKWUCGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O.C18H14BrN5.C17H20N6.C17H13N5O/c1-2-25-14-7-5-13(6-8-14)23-19-21-11-9-17(24-19)16-12-22-18-15(16)4-3-10-20-18;1-11-9-12(19)4-5-15(11)23-18-21-8-6-16(24-18)14-10-22-17-13(14)3-2-7-20-17;18-11-3-5-12(6-4-11)22-17-20-9-7-15(23-17)14-10-21-16-13(14)2-1-8-19-16;23-12-5-3-11(4-6-12)21-17-19-9-7-15(22-17)14-10-20-16-13(14)2-1-8-18-16/h3-12H,2H2,1H3,(H,20,22)(H,21,23,24);2-10H,1H3,(H,20,22)(H,21,23,24);1-2,7-12H,3-6,18H2,(H,19,21)(H,20,22,23);1-10,23H,(H,18,20)(H,19,21,22).

What are the key properties of N-(4-bromo-2-methylphenyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;N-(4-ethoxyphenyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;4-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenol;4-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]cyclohexane-1,4-diamine?

N-(4-bromo-2-methylphenyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;N-(4-ethoxyphenyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;4-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenol;4-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]cyclohexane-1,4-diamine has a molecular weight of 1323.34 g/mol, XLogP of 15.17, 14 rotatable bonds, 10 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromo-2-methylphenyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;N-(4-ethoxyphenyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;4-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenol;4-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]cyclohexane-1,4-diamine is sourced from PubChem (CID 161295221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).