N-(3-chloro-4-ethynylphenyl)-5H-pyrrolo[3,4-b]pyridin-7-amine;N-(3-chloro-4-methylphenyl)-5H-pyrrolo[3,4-d]pyrimidin-7-amine;N-(3-chloro-4-pyrimidin-2-yloxyphenyl)-5H-pyrrolo[3,4-b]pyridin-7-amine;N-[3-chloro-4-(trifluoromethyl)phenyl]-5H-pyrrolo[3,4-b]pyridin-7-amine;N-(2-fluoro-3-methylphenyl)-5H-pyrrolo[3,4-b]pyridin-7-amine;bis(N-(3-methylphenyl)-5H-pyrrolo[3,4-b]pyridin-7-amine);N-(2-methyl-4-pyridinyl)-5H-pyrrolo[3,4-b]pyridin-7-amine

C114H92Cl4F4N28O — CID 159603124

About N-(3-chloro-4-ethynylphenyl)-5H-pyrrolo[3,4-b]pyridin-7-amine;N-(3-chloro-4-methylphenyl)-5H-pyrrolo[3,4-d]pyrimidin-7-amine;N-(3-chloro-4-pyrimidin-2-yloxyphenyl)-5H-pyrrolo[3,4-b]pyridin-7-amine;N-[3-chloro-4-(trifluoromethyl)phenyl]-5H-pyrrolo[3,4-b]pyridin-7-amine;N-(2-fluoro-3-methylphenyl)-5H-pyrrolo[3,4-b]pyridin-7-amine;bis(N-(3-methylphenyl)-5H-pyrrolo[3,4-b]pyridin-7-amine);N-(2-methyl-4-pyridinyl)-5H-pyrrolo[3,4-b]pyridin-7-amine

N-(3-chloro-4-ethynylphenyl)-5H-pyrrolo[3,4-b]pyridin-7-amine;N-(3-chloro-4-methylphenyl)-5H-pyrrolo[3,4-d]pyrimidin-7-amine;N-(3-chloro-4-pyrimidin-2-yloxyphenyl)-5H-pyrrolo[3,4-b]pyridin-7-amine;N-[3-chloro-4-(trifluoromethyl)phenyl]-5H-pyrrolo[3,4-b]pyridin-7-amine;N-(2-fluoro-3-methylphenyl)-5H-pyrrolo[3,4-b]pyridin-7-amine;bis(N-(3-methylphenyl)-5H-pyrrolo[3,4-b]pyridin-7-amine);N-(2-methyl-4-pyridinyl)-5H-pyrrolo[3,4-b]pyridin-7-amine (PubChem CID 159603124) has the molecular formula C114H92Cl4F4N28O and a molecular weight of 2087.99 g/mol. Its IUPAC name is N-(3-chloro-4-ethynylphenyl)-5H-pyrrolo[3,4-b]pyridin-7-amine;N-(3-chloro-4-methylphenyl)-5H-pyrrolo[3,4-d]pyrimidin-7-amine;N-(3-chloro-4-pyrimidin-2-yloxyphenyl)-5H-pyrrolo[3,4-b]pyridin-7-amine;N-[3-chloro-4-(trifluoromethyl)phenyl]-5H-pyrrolo[3,4-b]pyridin-7-amine;N-(2-fluoro-3-methylphenyl)-5H-pyrrolo[3,4-b]pyridin-7-amine;bis(N-(3-methylphenyl)-5H-pyrrolo[3,4-b]pyridin-7-amine);N-(2-methyl-4-pyridinyl)-5H-pyrrolo[3,4-b]pyridin-7-amine.

Molecular Properties

• Compound Name: N-(3-chloro-4-ethynylphenyl)-5H-pyrrolo[3,4-b]pyridin-7-amine;N-(3-chloro-4-methylphenyl)-5H-pyrrolo[3,4-d]pyrimidin-7-amine;N-(3-chloro-4-pyrimidin-2-yloxyphenyl)-5H-pyrrolo[3,4-b]pyridin-7-amine;N-[3-chloro-4-(trifluoromethyl)phenyl]-5H-pyrrolo[3,4-b]pyridin-7-amine;N-(2-fluoro-3-methylphenyl)-5H-pyrrolo[3,4-b]pyridin-7-amine;bis(N-(3-methylphenyl)-5H-pyrrolo[3,4-b]pyridin-7-amine);N-(2-methyl-4-pyridinyl)-5H-pyrrolo[3,4-b]pyridin-7-amine
• PubChem CID: 159603124
• Molecular Formula: C114H92Cl4F4N28O
• Molecular Weight: 2087.99 g/mol
• Exact Mass: 2084.67
• IUPAC Name: N-(3-chloro-4-ethynylphenyl)-5H-pyrrolo[3,4-b]pyridin-7-amine;N-(3-chloro-4-methylphenyl)-5H-pyrrolo[3,4-d]pyrimidin-7-amine;N-(3-chloro-4-pyrimidin-2-yloxyphenyl)-5H-pyrrolo[3,4-b]pyridin-7-amine;N-[3-chloro-4-(trifluoromethyl)phenyl]-5H-pyrrolo[3,4-b]pyridin-7-amine;N-(2-fluoro-3-methylphenyl)-5H-pyrrolo[3,4-b]pyridin-7-amine;bis(N-(3-methylphenyl)-5H-pyrrolo[3,4-b]pyridin-7-amine);N-(2-methyl-4-pyridinyl)-5H-pyrrolo[3,4-b]pyridin-7-amine
• SMILES: C#Cc1ccc(NC2=NCc3cccnc32)cc1Cl.Cc1cc(NC2=NCc3cccnc32)ccn1.Cc1ccc(NC2=NCc3cncnc32)cc1Cl.Cc1cccc(NC2=NCc3cccnc32)c1.Cc1cccc(NC2=NCc3cccnc32)c1.Cc1cccc(NC2=NCc3cccnc32)c1F.Clc1cc(NC2=NCc3cccnc32)ccc1Oc1ncccn1.FC(F)(F)c1ccc(NC2=NCc3cccnc32)cc1Cl
• InChI: InChI=1S/C17H12ClN5O.C15H10ClN3.C14H9ClF3N3.C14H12FN3.2C14H13N3.C13H11ClN4.C13H12N4/c18-13-9-12(4-5-14(13)24-17-20-7-2-8-21-17)23-16-15-11(10-22-16)3-1-6-19-15;1-2-10-5-6-12(8-13(10)16)19-15-14-11(9-18-15)4-3-7-17-14;15-11-6-9(3-4-10(11)14(16,17)18)21-13-12-8(7-20-13)2-1-5-19-12;1-9-4-2-6-11(12(9)15)18-14-13-10(8-17-14)5-3-7-16-13;2*1-10-4-2-6-12(8-10)17-14-13-11(9-16-14)5-3-7-15-13;1-8-2-3-10(4-11(8)14)18-13-12-9(6-16-13)5-15-7-17-12;1-9-7-11(4-6-14-9)17-13-12-10(8-16-13)3-2-5-15-12/h1-9H,10H2,(H,22,23);1,3-8H,9H2,(H,18,19);1-6H,7H2,(H,20,21);2-7H,8H2,1H3,(H,17,18);2*2-8H,9H2,1H3,(H,16,17);2-5,7H,6H2,1H3,(H,16,18);2-7H,8H2,1H3,(H,14,16,17)
• InChIKey: MLSWBZFXEHRCRE-UHFFFAOYSA-N
• XLogP: 24.30
• TPSA: 359.03 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 29
• Rotatable Bonds: 10
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2087.99
LogP ≤ 5	24.30
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-ethynylphenyl)-5H-pyrrolo[3,4-b]pyridin-7-amine;N-(3-chloro-4-methylphenyl)-5H-pyrrolo[3,4-d]pyrimidin-7-amine;N-(3-chloro-4-pyrimidin-2-yloxyphenyl)-5H-pyrrolo[3,4-b]pyridin-7-amine;N-[3-chloro-4-(trifluoromethyl)phenyl]-5H-pyrrolo[3,4-b]pyridin-7-amine;N-(2-fluoro-3-methylphenyl)-5H-pyrrolo[3,4-b]pyridin-7-amine;bis(N-(3-methylphenyl)-5H-pyrrolo[3,4-b]pyridin-7-amine);N-(2-methyl-4-pyridinyl)-5H-pyrrolo[3,4-b]pyridin-7-amine?

The IUPAC name of N-(3-chloro-4-ethynylphenyl)-5H-pyrrolo[3,4-b]pyridin-7-amine;N-(3-chloro-4-methylphenyl)-5H-pyrrolo[3,4-d]pyrimidin-7-amine;N-(3-chloro-4-pyrimidin-2-yloxyphenyl)-5H-pyrrolo[3,4-b]pyridin-7-amine;N-[3-chloro-4-(trifluoromethyl)phenyl]-5H-pyrrolo[3,4-b]pyridin-7-amine;N-(2-fluoro-3-methylphenyl)-5H-pyrrolo[3,4-b]pyridin-7-amine;bis(N-(3-methylphenyl)-5H-pyrrolo[3,4-b]pyridin-7-amine);N-(2-methyl-4-pyridinyl)-5H-pyrrolo[3,4-b]pyridin-7-amine (CID 159603124) is N-(3-chloro-4-ethynylphenyl)-5H-pyrrolo[3,4-b]pyridin-7-amine;N-(3-chloro-4-methylphenyl)-5H-pyrrolo[3,4-d]pyrimidin-7-amine;N-(3-chloro-4-pyrimidin-2-yloxyphenyl)-5H-pyrrolo[3,4-b]pyridin-7-amine;N-[3-chloro-4-(trifluoromethyl)phenyl]-5H-pyrrolo[3,4-b]pyridin-7-amine;N-(2-fluoro-3-methylphenyl)-5H-pyrrolo[3,4-b]pyridin-7-amine;bis(N-(3-methylphenyl)-5H-pyrrolo[3,4-b]pyridin-7-amine);N-(2-methyl-4-pyridinyl)-5H-pyrrolo[3,4-b]pyridin-7-amine.

What is the SMILES notation for N-(3-chloro-4-ethynylphenyl)-5H-pyrrolo[3,4-b]pyridin-7-amine;N-(3-chloro-4-methylphenyl)-5H-pyrrolo[3,4-d]pyrimidin-7-amine;N-(3-chloro-4-pyrimidin-2-yloxyphenyl)-5H-pyrrolo[3,4-b]pyridin-7-amine;N-[3-chloro-4-(trifluoromethyl)phenyl]-5H-pyrrolo[3,4-b]pyridin-7-amine;N-(2-fluoro-3-methylphenyl)-5H-pyrrolo[3,4-b]pyridin-7-amine;bis(N-(3-methylphenyl)-5H-pyrrolo[3,4-b]pyridin-7-amine);N-(2-methyl-4-pyridinyl)-5H-pyrrolo[3,4-b]pyridin-7-amine?

The canonical SMILES for N-(3-chloro-4-ethynylphenyl)-5H-pyrrolo[3,4-b]pyridin-7-amine;N-(3-chloro-4-methylphenyl)-5H-pyrrolo[3,4-d]pyrimidin-7-amine;N-(3-chloro-4-pyrimidin-2-yloxyphenyl)-5H-pyrrolo[3,4-b]pyridin-7-amine;N-[3-chloro-4-(trifluoromethyl)phenyl]-5H-pyrrolo[3,4-b]pyridin-7-amine;N-(2-fluoro-3-methylphenyl)-5H-pyrrolo[3,4-b]pyridin-7-amine;bis(N-(3-methylphenyl)-5H-pyrrolo[3,4-b]pyridin-7-amine);N-(2-methyl-4-pyridinyl)-5H-pyrrolo[3,4-b]pyridin-7-amine is C#Cc1ccc(NC2=NCc3cccnc32)cc1Cl.Cc1cc(NC2=NCc3cccnc32)ccn1.Cc1ccc(NC2=NCc3cncnc32)cc1Cl.Cc1cccc(NC2=NCc3cccnc32)c1.Cc1cccc(NC2=NCc3cccnc32)c1.Cc1cccc(NC2=NCc3cccnc32)c1F.Clc1cc(NC2=NCc3cccnc32)ccc1Oc1ncccn1.FC(F)(F)c1ccc(NC2=NCc3cccnc32)cc1Cl.

What is the InChIKey of N-(3-chloro-4-ethynylphenyl)-5H-pyrrolo[3,4-b]pyridin-7-amine;N-(3-chloro-4-methylphenyl)-5H-pyrrolo[3,4-d]pyrimidin-7-amine;N-(3-chloro-4-pyrimidin-2-yloxyphenyl)-5H-pyrrolo[3,4-b]pyridin-7-amine;N-[3-chloro-4-(trifluoromethyl)phenyl]-5H-pyrrolo[3,4-b]pyridin-7-amine;N-(2-fluoro-3-methylphenyl)-5H-pyrrolo[3,4-b]pyridin-7-amine;bis(N-(3-methylphenyl)-5H-pyrrolo[3,4-b]pyridin-7-amine);N-(2-methyl-4-pyridinyl)-5H-pyrrolo[3,4-b]pyridin-7-amine?

The InChIKey is MLSWBZFXEHRCRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN5O.C15H10ClN3.C14H9ClF3N3.C14H12FN3.2C14H13N3.C13H11ClN4.C13H12N4/c18-13-9-12(4-5-14(13)24-17-20-7-2-8-21-17)23-16-15-11(10-22-16)3-1-6-19-15;1-2-10-5-6-12(8-13(10)16)19-15-14-11(9-18-15)4-3-7-17-14;15-11-6-9(3-4-10(11)14(16,17)18)21-13-12-8(7-20-13)2-1-5-19-12;1-9-4-2-6-11(12(9)15)18-14-13-10(8-17-14)5-3-7-16-13;2*1-10-4-2-6-12(8-10)17-14-13-11(9-16-14)5-3-7-15-13;1-8-2-3-10(4-11(8)14)18-13-12-9(6-16-13)5-15-7-17-12;1-9-7-11(4-6-14-9)17-13-12-10(8-16-13)3-2-5-15-12/h1-9H,10H2,(H,22,23);1,3-8H,9H2,(H,18,19);1-6H,7H2,(H,20,21);2-7H,8H2,1H3,(H,17,18);2*2-8H,9H2,1H3,(H,16,17);2-5,7H,6H2,1H3,(H,16,18);2-7H,8H2,1H3,(H,14,16,17).

What are the key properties of N-(3-chloro-4-ethynylphenyl)-5H-pyrrolo[3,4-b]pyridin-7-amine;N-(3-chloro-4-methylphenyl)-5H-pyrrolo[3,4-d]pyrimidin-7-amine;N-(3-chloro-4-pyrimidin-2-yloxyphenyl)-5H-pyrrolo[3,4-b]pyridin-7-amine;N-[3-chloro-4-(trifluoromethyl)phenyl]-5H-pyrrolo[3,4-b]pyridin-7-amine;N-(2-fluoro-3-methylphenyl)-5H-pyrrolo[3,4-b]pyridin-7-amine;bis(N-(3-methylphenyl)-5H-pyrrolo[3,4-b]pyridin-7-amine);N-(2-methyl-4-pyridinyl)-5H-pyrrolo[3,4-b]pyridin-7-amine?

N-(3-chloro-4-ethynylphenyl)-5H-pyrrolo[3,4-b]pyridin-7-amine;N-(3-chloro-4-methylphenyl)-5H-pyrrolo[3,4-d]pyrimidin-7-amine;N-(3-chloro-4-pyrimidin-2-yloxyphenyl)-5H-pyrrolo[3,4-b]pyridin-7-amine;N-[3-chloro-4-(trifluoromethyl)phenyl]-5H-pyrrolo[3,4-b]pyridin-7-amine;N-(2-fluoro-3-methylphenyl)-5H-pyrrolo[3,4-b]pyridin-7-amine;bis(N-(3-methylphenyl)-5H-pyrrolo[3,4-b]pyridin-7-amine);N-(2-methyl-4-pyridinyl)-5H-pyrrolo[3,4-b]pyridin-7-amine has a molecular weight of 2087.99 g/mol, XLogP of 24.30, 10 rotatable bonds, 8 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-ethynylphenyl)-5H-pyrrolo[3,4-b]pyridin-7-amine;N-(3-chloro-4-methylphenyl)-5H-pyrrolo[3,4-d]pyrimidin-7-amine;N-(3-chloro-4-pyrimidin-2-yloxyphenyl)-5H-pyrrolo[3,4-b]pyridin-7-amine;N-[3-chloro-4-(trifluoromethyl)phenyl]-5H-pyrrolo[3,4-b]pyridin-7-amine;N-(2-fluoro-3-methylphenyl)-5H-pyrrolo[3,4-b]pyridin-7-amine;bis(N-(3-methylphenyl)-5H-pyrrolo[3,4-b]pyridin-7-amine);N-(2-methyl-4-pyridinyl)-5H-pyrrolo[3,4-b]pyridin-7-amine is sourced from PubChem (CID 159603124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).