3-[[5-chloro-6-[1-[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-(hydroxymethyl)pyrrolidin-3-yl]ethyl]-4-ethenyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]oxy]benzonitrile

C37H31Cl2N11O2S — CID 126563662

About 3-[[5-chloro-6-[1-[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-(hydroxymethyl)pyrrolidin-3-yl]ethyl]-4-ethenyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]oxy]benzonitrile

3-[[5-chloro-6-[1-[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-(hydroxymethyl)pyrrolidin-3-yl]ethyl]-4-ethenyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]oxy]benzonitrile (PubChem CID 126563662) has the molecular formula C37H31Cl2N11O2S and a molecular weight of 764.70 g/mol. Its IUPAC name is 3-[[5-chloro-6-[1-[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-(hydroxymethyl)pyrrolidin-3-yl]ethyl]-4-ethenyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]oxy]benzonitrile.

Molecular Properties

• Compound Name: 3-[[5-chloro-6-[1-[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-(hydroxymethyl)pyrrolidin-3-yl]ethyl]-4-ethenyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]oxy]benzonitrile
• PubChem CID: 126563662
• Molecular Formula: C37H31Cl2N11O2S
• Molecular Weight: 764.70 g/mol
• Exact Mass: 763.18
• IUPAC Name: 3-[[5-chloro-6-[1-[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-(hydroxymethyl)pyrrolidin-3-yl]ethyl]-4-ethenyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]oxy]benzonitrile
• SMILES: C=Cc1nc(Oc2cccc(C#N)c2)nc2[nH]c(C(C)C3CN(c4nc(Sc5cnc6nccnc6c5)nc5[nH]c(CC)c(Cl)c45)CC3CO)c(Cl)c12
• InChI: InChI=1S/C37H31Cl2N11O2S/c1-4-24-27-30(39)31(46-33(27)47-36(45-24)52-21-8-6-7-19(11-21)13-40)18(3)23-16-50(15-20(23)17-51)35-28-29(38)25(5-2)44-34(28)48-37(49-35)53-22-12-26-32(43-14-22)42-10-9-41-26/h4,6-12,14,18,20,23,51H,1,5,15-17H2,2-3H3,(H,44,48,49)(H,45,46,47)
• InChIKey: OEHVMFGERRBSRC-UHFFFAOYSA-N
• XLogP: 7.74
• TPSA: 178.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	764.70
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 3-[[5-chloro-6-[1-[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-(hydroxymethyl)pyrrolidin-3-yl]ethyl]-4-ethenyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]oxy]benzonitrile?

The IUPAC name of 3-[[5-chloro-6-[1-[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-(hydroxymethyl)pyrrolidin-3-yl]ethyl]-4-ethenyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]oxy]benzonitrile (CID 126563662) is 3-[[5-chloro-6-[1-[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-(hydroxymethyl)pyrrolidin-3-yl]ethyl]-4-ethenyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]oxy]benzonitrile.

What is the SMILES notation for 3-[[5-chloro-6-[1-[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-(hydroxymethyl)pyrrolidin-3-yl]ethyl]-4-ethenyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]oxy]benzonitrile?

The canonical SMILES for 3-[[5-chloro-6-[1-[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-(hydroxymethyl)pyrrolidin-3-yl]ethyl]-4-ethenyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]oxy]benzonitrile is C=Cc1nc(Oc2cccc(C#N)c2)nc2[nH]c(C(C)C3CN(c4nc(Sc5cnc6nccnc6c5)nc5[nH]c(CC)c(Cl)c45)CC3CO)c(Cl)c12.

What is the InChIKey of 3-[[5-chloro-6-[1-[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-(hydroxymethyl)pyrrolidin-3-yl]ethyl]-4-ethenyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]oxy]benzonitrile?

The InChIKey is OEHVMFGERRBSRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31Cl2N11O2S/c1-4-24-27-30(39)31(46-33(27)47-36(45-24)52-21-8-6-7-19(11-21)13-40)18(3)23-16-50(15-20(23)17-51)35-28-29(38)25(5-2)44-34(28)48-37(49-35)53-22-12-26-32(43-14-22)42-10-9-41-26/h4,6-12,14,18,20,23,51H,1,5,15-17H2,2-3H3,(H,44,48,49)(H,45,46,47).

What are the key properties of 3-[[5-chloro-6-[1-[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-(hydroxymethyl)pyrrolidin-3-yl]ethyl]-4-ethenyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]oxy]benzonitrile?

3-[[5-chloro-6-[1-[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-(hydroxymethyl)pyrrolidin-3-yl]ethyl]-4-ethenyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]oxy]benzonitrile has a molecular weight of 764.70 g/mol, XLogP of 7.74, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-chloro-6-[1-[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-(hydroxymethyl)pyrrolidin-3-yl]ethyl]-4-ethenyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]oxy]benzonitrile is sourced from PubChem (CID 126563662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).