1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-[1-(5-chloro-4-imidazol-1-yl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)ethyl]piperidin-4-amine

C38H32Cl2N16S2 — CID 126562934

About 1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-[1-(5-chloro-4-imidazol-1-yl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)ethyl]piperidin-4-amine

1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-[1-(5-chloro-4-imidazol-1-yl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)ethyl]piperidin-4-amine (PubChem CID 126562934) has the molecular formula C38H32Cl2N16S2 and a molecular weight of 847.83 g/mol. Its IUPAC name is 1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-[1-(5-chloro-4-imidazol-1-yl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)ethyl]piperidin-4-amine.

Molecular Properties

• Compound Name: 1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-[1-(5-chloro-4-imidazol-1-yl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)ethyl]piperidin-4-amine
• PubChem CID: 126562934
• Molecular Formula: C38H32Cl2N16S2
• Molecular Weight: 847.83 g/mol
• Exact Mass: 846.18
• IUPAC Name: 1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-[1-(5-chloro-4-imidazol-1-yl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)ethyl]piperidin-4-amine
• SMILES: CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3CCC(N)C(C(C)c4[nH]c5nc(Sc6cnc7nccnc7c6)nc(-n6ccnc6)c5c4Cl)C3)c2c1Cl
• InChI: InChI=1S/C38H32Cl2N16S2/c1-3-23-28(39)26-33(49-23)51-37(57-19-12-24-31(47-14-19)45-7-5-43-24)53-35(26)55-10-4-22(41)21(16-55)18(2)30-29(40)27-34(50-30)52-38(54-36(27)56-11-9-42-17-56)58-20-13-25-32(48-15-20)46-8-6-44-25/h5-9,11-15,17-18,21-22H,3-4,10,16,41H2,1-2H3,(H,49,51,53)(H,50,52,54)
• InChIKey: QTFLXNSFOBGUDC-UHFFFAOYSA-N
• XLogP: 7.22
• TPSA: 207.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	847.83
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-[1-(5-chloro-4-imidazol-1-yl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)ethyl]piperidin-4-amine?

The IUPAC name of 1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-[1-(5-chloro-4-imidazol-1-yl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)ethyl]piperidin-4-amine (CID 126562934) is 1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-[1-(5-chloro-4-imidazol-1-yl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)ethyl]piperidin-4-amine.

What is the SMILES notation for 1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-[1-(5-chloro-4-imidazol-1-yl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)ethyl]piperidin-4-amine?

The canonical SMILES for 1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-[1-(5-chloro-4-imidazol-1-yl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)ethyl]piperidin-4-amine is CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3CCC(N)C(C(C)c4[nH]c5nc(Sc6cnc7nccnc7c6)nc(-n6ccnc6)c5c4Cl)C3)c2c1Cl.

What is the InChIKey of 1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-[1-(5-chloro-4-imidazol-1-yl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)ethyl]piperidin-4-amine?

The InChIKey is QTFLXNSFOBGUDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32Cl2N16S2/c1-3-23-28(39)26-33(49-23)51-37(57-19-12-24-31(47-14-19)45-7-5-43-24)53-35(26)55-10-4-22(41)21(16-55)18(2)30-29(40)27-34(50-30)52-38(54-36(27)56-11-9-42-17-56)58-20-13-25-32(48-15-20)46-8-6-44-25/h5-9,11-15,17-18,21-22H,3-4,10,16,41H2,1-2H3,(H,49,51,53)(H,50,52,54).

What are the key properties of 1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-[1-(5-chloro-4-imidazol-1-yl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)ethyl]piperidin-4-amine?

1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-[1-(5-chloro-4-imidazol-1-yl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)ethyl]piperidin-4-amine has a molecular weight of 847.83 g/mol, XLogP of 7.22, 9 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-[1-(5-chloro-4-imidazol-1-yl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)ethyl]piperidin-4-amine is sourced from PubChem (CID 126562934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).