1-[5-chloro-6-[1-[5-[[[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]amino]methyl]-3-pyridinyl]ethyl]-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine

C43H39Cl2N17S2 — CID 126562933

About 1-[5-chloro-6-[1-[5-[[[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]amino]methyl]-3-pyridinyl]ethyl]-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine

1-[5-chloro-6-[1-[5-[[[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]amino]methyl]-3-pyridinyl]ethyl]-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine (PubChem CID 126562933) has the molecular formula C43H39Cl2N17S2 and a molecular weight of 928.94 g/mol. Its IUPAC name is 1-[5-chloro-6-[1-[5-[[[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]amino]methyl]-3-pyridinyl]ethyl]-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine.

Molecular Properties

• Compound Name: 1-[5-chloro-6-[1-[5-[[[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]amino]methyl]-3-pyridinyl]ethyl]-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine
• PubChem CID: 126562933
• Molecular Formula: C43H39Cl2N17S2
• Molecular Weight: 928.94 g/mol
• Exact Mass: 927.24
• IUPAC Name: 1-[5-chloro-6-[1-[5-[[[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]amino]methyl]-3-pyridinyl]ethyl]-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine
• SMILES: CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3CC(NCc4cncc(C(C)c5[nH]c6nc(Sc7cnc8nccnc8c7)nc(N7CCC(N)C7)c6c5Cl)c4)C3)c2c1Cl
• InChI: InChI=1S/C43H39Cl2N17S2/c1-3-28-33(44)31-38(55-28)57-42(63-26-11-29-36(53-16-26)50-7-5-48-29)60-41(31)62-19-25(20-62)52-14-22-10-23(15-47-13-22)21(2)35-34(45)32-39(56-35)58-43(59-40(32)61-9-4-24(46)18-61)64-27-12-30-37(54-17-27)51-8-6-49-30/h5-8,10-13,15-17,21,24-25,52H,3-4,9,14,18-20,46H2,1-2H3,(H,55,57,60)(H,56,58,59)
• InChIKey: XCTCSIWOVXYMFS-UHFFFAOYSA-N
• XLogP: 7.14
• TPSA: 217.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	928.94
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

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

The IUPAC name of 1-[5-chloro-6-[1-[5-[[[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]amino]methyl]-3-pyridinyl]ethyl]-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine (CID 126562933) is 1-[5-chloro-6-[1-[5-[[[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]amino]methyl]-3-pyridinyl]ethyl]-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine.

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

The canonical SMILES for 1-[5-chloro-6-[1-[5-[[[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]amino]methyl]-3-pyridinyl]ethyl]-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine is CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3CC(NCc4cncc(C(C)c5[nH]c6nc(Sc7cnc8nccnc8c7)nc(N7CCC(N)C7)c6c5Cl)c4)C3)c2c1Cl.

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

The InChIKey is XCTCSIWOVXYMFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H39Cl2N17S2/c1-3-28-33(44)31-38(55-28)57-42(63-26-11-29-36(53-16-26)50-7-5-48-29)60-41(31)62-19-25(20-62)52-14-22-10-23(15-47-13-22)21(2)35-34(45)32-39(56-35)58-43(59-40(32)61-9-4-24(46)18-61)64-27-12-30-37(54-17-27)51-8-6-49-30/h5-8,10-13,15-17,21,24-25,52H,3-4,9,14,18-20,46H2,1-2H3,(H,55,57,60)(H,56,58,59).

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

1-[5-chloro-6-[1-[5-[[[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]amino]methyl]-3-pyridinyl]ethyl]-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine has a molecular weight of 928.94 g/mol, XLogP of 7.14, 12 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-chloro-6-[1-[5-[[[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]amino]methyl]-3-pyridinyl]ethyl]-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine is sourced from PubChem (CID 126562933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).