5-[[6-[1-[(5S)-5-amino-1-[5-chloro-6-[2-[4-[1-[5-chloro-6-ethyl-2-(pyridin-3-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]morpholin-3-yl]ethyl]-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]ethyl]-4-(3-aminopyrrolidin-1-yl)-5-chloro-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-2-(azetidin-1-yl)pyridine-3-carbonitrile

C63H67Cl3N22OS2 — CID 126562603

About 5-[[6-[1-[(5S)-5-amino-1-[5-chloro-6-[2-[4-[1-[5-chloro-6-ethyl-2-(pyridin-3-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]morpholin-3-yl]ethyl]-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]ethyl]-4-(3-aminopyrrolidin-1-yl)-5-chloro-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-2-(azetidin-1-yl)pyridine-3-carbonitrile

5-[[6-[1-[(5S)-5-amino-1-[5-chloro-6-[2-[4-[1-[5-chloro-6-ethyl-2-(pyridin-3-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]morpholin-3-yl]ethyl]-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]ethyl]-4-(3-aminopyrrolidin-1-yl)-5-chloro-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-2-(azetidin-1-yl)pyridine-3-carbonitrile (PubChem CID 126562603) has the molecular formula C63H67Cl3N22OS2 and a molecular weight of 1318.87 g/mol. Its IUPAC name is 5-[[6-[1-[(5S)-5-amino-1-[5-chloro-6-[2-[4-[1-[5-chloro-6-ethyl-2-(pyridin-3-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]morpholin-3-yl]ethyl]-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]ethyl]-4-(3-aminopyrrolidin-1-yl)-5-chloro-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-2-(azetidin-1-yl)pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[[6-[1-[(5S)-5-amino-1-[5-chloro-6-[2-[4-[1-[5-chloro-6-ethyl-2-(pyridin-3-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]morpholin-3-yl]ethyl]-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]ethyl]-4-(3-aminopyrrolidin-1-yl)-5-chloro-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-2-(azetidin-1-yl)pyridine-3-carbonitrile
• PubChem CID: 126562603
• Molecular Formula: C63H67Cl3N22OS2
• Molecular Weight: 1318.87 g/mol
• Exact Mass: 1316.44
• IUPAC Name: 5-[[6-[1-[(5S)-5-amino-1-[5-chloro-6-[2-[4-[1-[5-chloro-6-ethyl-2-(pyridin-3-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]morpholin-3-yl]ethyl]-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]ethyl]-4-(3-aminopyrrolidin-1-yl)-5-chloro-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-2-(azetidin-1-yl)pyridine-3-carbonitrile
• SMILES: CCc1[nH]c2nc(Cc3cccnc3)nc(N3CCC(N4CCOCC4CCc4[nH]c5nc(Sc6cnc7nccnc7c6)nc(N6CC(C(C)c7[nH]c8nc(Sc9cnc(N%10CCC%10)c(C#N)c9)nc(N9CCC(N)C9)c8c7Cl)C[C@H](N)C6)c5c4Cl)C3)c2c1Cl
• InChI: InChI=1S/C63H67Cl3N22OS2/c1-3-43-50(64)47-55(75-43)77-46(20-34-6-4-11-70-25-34)78-59(47)86-17-10-39(31-86)88-18-19-89-32-40(88)7-8-44-51(65)48-56(76-44)80-62(91-42-23-45-54(73-26-42)72-13-12-71-45)83-61(48)87-28-36(21-38(69)30-87)33(2)53-52(66)49-57(79-53)81-63(82-60(49)85-16-9-37(68)29-85)90-41-22-35(24-67)58(74-27-41)84-14-5-15-84/h4,6,11-13,22-23,25-27,33,36-40H,3,5,7-10,14-21,28-32,68-69H2,1-2H3,(H,75,77,78)(H,76,80,83)(H,79,81,82)/t33?,36?,37?,38-,39?,40?/m0/s1
• InChIKey: NZBWYTOBSZJJNN-PKJAXFPFSA-N
• XLogP: 9.53
• TPSA: 290.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 22
• Rotatable Bonds: 17
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1318.87
LogP ≤ 5	9.53
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of 5-[[6-[1-[(5S)-5-amino-1-[5-chloro-6-[2-[4-[1-[5-chloro-6-ethyl-2-(pyridin-3-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]morpholin-3-yl]ethyl]-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]ethyl]-4-(3-aminopyrrolidin-1-yl)-5-chloro-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-2-(azetidin-1-yl)pyridine-3-carbonitrile?

The IUPAC name of 5-[[6-[1-[(5S)-5-amino-1-[5-chloro-6-[2-[4-[1-[5-chloro-6-ethyl-2-(pyridin-3-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]morpholin-3-yl]ethyl]-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]ethyl]-4-(3-aminopyrrolidin-1-yl)-5-chloro-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-2-(azetidin-1-yl)pyridine-3-carbonitrile (CID 126562603) is 5-[[6-[1-[(5S)-5-amino-1-[5-chloro-6-[2-[4-[1-[5-chloro-6-ethyl-2-(pyridin-3-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]morpholin-3-yl]ethyl]-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]ethyl]-4-(3-aminopyrrolidin-1-yl)-5-chloro-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-2-(azetidin-1-yl)pyridine-3-carbonitrile.

What is the SMILES notation for 5-[[6-[1-[(5S)-5-amino-1-[5-chloro-6-[2-[4-[1-[5-chloro-6-ethyl-2-(pyridin-3-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]morpholin-3-yl]ethyl]-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]ethyl]-4-(3-aminopyrrolidin-1-yl)-5-chloro-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-2-(azetidin-1-yl)pyridine-3-carbonitrile?

The canonical SMILES for 5-[[6-[1-[(5S)-5-amino-1-[5-chloro-6-[2-[4-[1-[5-chloro-6-ethyl-2-(pyridin-3-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]morpholin-3-yl]ethyl]-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]ethyl]-4-(3-aminopyrrolidin-1-yl)-5-chloro-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-2-(azetidin-1-yl)pyridine-3-carbonitrile is CCc1[nH]c2nc(Cc3cccnc3)nc(N3CCC(N4CCOCC4CCc4[nH]c5nc(Sc6cnc7nccnc7c6)nc(N6CC(C(C)c7[nH]c8nc(Sc9cnc(N%10CCC%10)c(C#N)c9)nc(N9CCC(N)C9)c8c7Cl)C[C@H](N)C6)c5c4Cl)C3)c2c1Cl.

What is the InChIKey of 5-[[6-[1-[(5S)-5-amino-1-[5-chloro-6-[2-[4-[1-[5-chloro-6-ethyl-2-(pyridin-3-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]morpholin-3-yl]ethyl]-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]ethyl]-4-(3-aminopyrrolidin-1-yl)-5-chloro-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-2-(azetidin-1-yl)pyridine-3-carbonitrile?

The InChIKey is NZBWYTOBSZJJNN-PKJAXFPFSA-N. The full InChI is InChI=1S/C63H67Cl3N22OS2/c1-3-43-50(64)47-55(75-43)77-46(20-34-6-4-11-70-25-34)78-59(47)86-17-10-39(31-86)88-18-19-89-32-40(88)7-8-44-51(65)48-56(76-44)80-62(91-42-23-45-54(73-26-42)72-13-12-71-45)83-61(48)87-28-36(21-38(69)30-87)33(2)53-52(66)49-57(79-53)81-63(82-60(49)85-16-9-37(68)29-85)90-41-22-35(24-67)58(74-27-41)84-14-5-15-84/h4,6,11-13,22-23,25-27,33,36-40H,3,5,7-10,14-21,28-32,68-69H2,1-2H3,(H,75,77,78)(H,76,80,83)(H,79,81,82)/t33?,36?,37?,38-,39?,40?/m0/s1.

What are the key properties of 5-[[6-[1-[(5S)-5-amino-1-[5-chloro-6-[2-[4-[1-[5-chloro-6-ethyl-2-(pyridin-3-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]morpholin-3-yl]ethyl]-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]ethyl]-4-(3-aminopyrrolidin-1-yl)-5-chloro-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-2-(azetidin-1-yl)pyridine-3-carbonitrile?

5-[[6-[1-[(5S)-5-amino-1-[5-chloro-6-[2-[4-[1-[5-chloro-6-ethyl-2-(pyridin-3-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]morpholin-3-yl]ethyl]-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]ethyl]-4-(3-aminopyrrolidin-1-yl)-5-chloro-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-2-(azetidin-1-yl)pyridine-3-carbonitrile has a molecular weight of 1318.87 g/mol, XLogP of 9.53, 17 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[6-[1-[(5S)-5-amino-1-[5-chloro-6-[2-[4-[1-[5-chloro-6-ethyl-2-(pyridin-3-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]morpholin-3-yl]ethyl]-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]ethyl]-4-(3-aminopyrrolidin-1-yl)-5-chloro-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-2-(azetidin-1-yl)pyridine-3-carbonitrile is sourced from PubChem (CID 126562603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).