N-(2-bromophenyl)-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;2-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenol;4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[2-(trifluoromethyl)phenyl]pyrimidin-2-amine

C71H54BrF3N20O2 — CID 159594482

About N-(2-bromophenyl)-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;2-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenol;4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[2-(trifluoromethyl)phenyl]pyrimidin-2-amine

N-(2-bromophenyl)-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;2-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenol;4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[2-(trifluoromethyl)phenyl]pyrimidin-2-amine (PubChem CID 159594482) has the molecular formula C71H54BrF3N20O2 and a molecular weight of 1356.25 g/mol. Its IUPAC name is N-(2-bromophenyl)-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;2-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenol;4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[2-(trifluoromethyl)phenyl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-(2-bromophenyl)-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;2-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenol;4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[2-(trifluoromethyl)phenyl]pyrimidin-2-amine
• PubChem CID: 159594482
• Molecular Formula: C71H54BrF3N20O2
• Molecular Weight: 1356.25 g/mol
• Exact Mass: 1354.39
• IUPAC Name: N-(2-bromophenyl)-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;2-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenol;4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[2-(trifluoromethyl)phenyl]pyrimidin-2-amine
• SMILES: Brc1ccccc1Nc1nccc(-c2c[nH]c3ncccc23)n1.COc1ccc(Nc2nccc(-c3c[nH]c4ncccc34)n2)c(C)c1.FC(F)(F)c1ccccc1Nc1nccc(-c2c[nH]c3ncccc23)n1.Oc1ccccc1Nc1nccc(-c2c[nH]c3ncccc23)n1
• InChI: InChI=1S/C19H17N5O.C18H12F3N5.C17H12BrN5.C17H13N5O/c1-12-10-13(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;19-18(20,21)13-5-1-2-6-15(13)26-17-23-9-7-14(25-17)12-10-24-16-11(12)4-3-8-22-16;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;23-15-6-2-1-5-14(15)22-17-19-9-7-13(21-17)12-10-20-16-11(12)4-3-8-18-16/h3-11H,1-2H3,(H,20,22)(H,21,23,24);1-10H,(H,22,24)(H,23,25,26);1-10H,(H,19,21)(H,20,22,23);1-10,23H,(H,18,20)(H,19,21,22)
• InChIKey: MKQURQDINPEBMZ-UHFFFAOYSA-N
• XLogP: 16.86
• TPSA: 295.42 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1356.25
LogP ≤ 5	16.86
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', '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-methoxy-2-methylphenyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;2-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenol;4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[2-(trifluoromethyl)phenyl]pyrimidin-2-amine?

The IUPAC name of N-(2-bromophenyl)-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;2-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenol;4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[2-(trifluoromethyl)phenyl]pyrimidin-2-amine (CID 159594482) is N-(2-bromophenyl)-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;2-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenol;4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[2-(trifluoromethyl)phenyl]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-methoxy-2-methylphenyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;2-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenol;4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[2-(trifluoromethyl)phenyl]pyrimidin-2-amine?

The canonical SMILES for N-(2-bromophenyl)-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;2-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenol;4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[2-(trifluoromethyl)phenyl]pyrimidin-2-amine is Brc1ccccc1Nc1nccc(-c2c[nH]c3ncccc23)n1.COc1ccc(Nc2nccc(-c3c[nH]c4ncccc34)n2)c(C)c1.FC(F)(F)c1ccccc1Nc1nccc(-c2c[nH]c3ncccc23)n1.Oc1ccccc1Nc1nccc(-c2c[nH]c3ncccc23)n1.

What is the InChIKey of N-(2-bromophenyl)-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;2-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenol;4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[2-(trifluoromethyl)phenyl]pyrimidin-2-amine?

The InChIKey is MKQURQDINPEBMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O.C18H12F3N5.C17H12BrN5.C17H13N5O/c1-12-10-13(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;19-18(20,21)13-5-1-2-6-15(13)26-17-23-9-7-14(25-17)12-10-24-16-11(12)4-3-8-22-16;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;23-15-6-2-1-5-14(15)22-17-19-9-7-13(21-17)12-10-20-16-11(12)4-3-8-18-16/h3-11H,1-2H3,(H,20,22)(H,21,23,24);1-10H,(H,22,24)(H,23,25,26);1-10H,(H,19,21)(H,20,22,23);1-10,23H,(H,18,20)(H,19,21,22).

What are the key properties of N-(2-bromophenyl)-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;2-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenol;4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[2-(trifluoromethyl)phenyl]pyrimidin-2-amine?

N-(2-bromophenyl)-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;2-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenol;4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[2-(trifluoromethyl)phenyl]pyrimidin-2-amine has a molecular weight of 1356.25 g/mol, XLogP of 16.86, 13 rotatable bonds, 9 hydrogen bond donors, and 18 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-methoxy-2-methylphenyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;2-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenol;4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[2-(trifluoromethyl)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 159594482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).