4-chloro-2-(3-chlorophenyl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidine;2-(3-chlorophenyl)-N-[2-(1H-imidazol-5-yl)ethyl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2-(1H-imidazol-5-yl)ethanamine

C36H35Cl3N12 — CID 158427682

About 4-chloro-2-(3-chlorophenyl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidine;2-(3-chlorophenyl)-N-[2-(1H-imidazol-5-yl)ethyl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2-(1H-imidazol-5-yl)ethanamine

4-chloro-2-(3-chlorophenyl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidine;2-(3-chlorophenyl)-N-[2-(1H-imidazol-5-yl)ethyl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2-(1H-imidazol-5-yl)ethanamine (PubChem CID 158427682) has the molecular formula C36H35Cl3N12 and a molecular weight of 742.12 g/mol. Its IUPAC name is 4-chloro-2-(3-chlorophenyl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidine;2-(3-chlorophenyl)-N-[2-(1H-imidazol-5-yl)ethyl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2-(1H-imidazol-5-yl)ethanamine.

Molecular Properties

• Compound Name: 4-chloro-2-(3-chlorophenyl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidine;2-(3-chlorophenyl)-N-[2-(1H-imidazol-5-yl)ethyl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2-(1H-imidazol-5-yl)ethanamine
• PubChem CID: 158427682
• Molecular Formula: C36H35Cl3N12
• Molecular Weight: 742.12 g/mol
• Exact Mass: 740.22
• IUPAC Name: 4-chloro-2-(3-chlorophenyl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidine;2-(3-chlorophenyl)-N-[2-(1H-imidazol-5-yl)ethyl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2-(1H-imidazol-5-yl)ethanamine
• SMILES: Cc1cc2c(Cl)nc(-c3cccc(Cl)c3)nc2[nH]1.Cc1cc2c(NCCc3cnc[nH]3)nc(-c3cccc(Cl)c3)nc2[nH]1.NCCc1cnc[nH]1
• InChI: InChI=1S/C18H17ClN6.C13H9Cl2N3.C5H9N3/c1-11-7-15-17(21-6-5-14-9-20-10-22-14)24-16(25-18(15)23-11)12-3-2-4-13(19)8-12;1-7-5-10-11(15)17-12(18-13(10)16-7)8-3-2-4-9(14)6-8;6-2-1-5-3-7-4-8-5/h2-4,7-10H,5-6H2,1H3,(H,20,22)(H2,21,23,24,25);2-6H,1H3,(H,16,17,18);3-4H,1-2,6H2,(H,7,8)
• InChIKey: HBGJIOKLEZJYQQ-UHFFFAOYSA-N
• XLogP: 8.12
• TPSA: 178.55 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	742.12
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(3-chlorophenyl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidine;2-(3-chlorophenyl)-N-[2-(1H-imidazol-5-yl)ethyl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2-(1H-imidazol-5-yl)ethanamine?

The IUPAC name of 4-chloro-2-(3-chlorophenyl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidine;2-(3-chlorophenyl)-N-[2-(1H-imidazol-5-yl)ethyl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2-(1H-imidazol-5-yl)ethanamine (CID 158427682) is 4-chloro-2-(3-chlorophenyl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidine;2-(3-chlorophenyl)-N-[2-(1H-imidazol-5-yl)ethyl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2-(1H-imidazol-5-yl)ethanamine.

What is the SMILES notation for 4-chloro-2-(3-chlorophenyl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidine;2-(3-chlorophenyl)-N-[2-(1H-imidazol-5-yl)ethyl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2-(1H-imidazol-5-yl)ethanamine?

The canonical SMILES for 4-chloro-2-(3-chlorophenyl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidine;2-(3-chlorophenyl)-N-[2-(1H-imidazol-5-yl)ethyl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2-(1H-imidazol-5-yl)ethanamine is Cc1cc2c(Cl)nc(-c3cccc(Cl)c3)nc2[nH]1.Cc1cc2c(NCCc3cnc[nH]3)nc(-c3cccc(Cl)c3)nc2[nH]1.NCCc1cnc[nH]1.

What is the InChIKey of 4-chloro-2-(3-chlorophenyl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidine;2-(3-chlorophenyl)-N-[2-(1H-imidazol-5-yl)ethyl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2-(1H-imidazol-5-yl)ethanamine?

The InChIKey is HBGJIOKLEZJYQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN6.C13H9Cl2N3.C5H9N3/c1-11-7-15-17(21-6-5-14-9-20-10-22-14)24-16(25-18(15)23-11)12-3-2-4-13(19)8-12;1-7-5-10-11(15)17-12(18-13(10)16-7)8-3-2-4-9(14)6-8;6-2-1-5-3-7-4-8-5/h2-4,7-10H,5-6H2,1H3,(H,20,22)(H2,21,23,24,25);2-6H,1H3,(H,16,17,18);3-4H,1-2,6H2,(H,7,8).

What are the key properties of 4-chloro-2-(3-chlorophenyl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidine;2-(3-chlorophenyl)-N-[2-(1H-imidazol-5-yl)ethyl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2-(1H-imidazol-5-yl)ethanamine?

4-chloro-2-(3-chlorophenyl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidine;2-(3-chlorophenyl)-N-[2-(1H-imidazol-5-yl)ethyl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2-(1H-imidazol-5-yl)ethanamine has a molecular weight of 742.12 g/mol, XLogP of 8.12, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-2-(3-chlorophenyl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidine;2-(3-chlorophenyl)-N-[2-(1H-imidazol-5-yl)ethyl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2-(1H-imidazol-5-yl)ethanamine is sourced from PubChem (CID 158427682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).