tert-butyl (2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)ethylsulfanyl]benzoyl]amino]-5-[2-[2-[2-[2-[[1-[2-[2-[4-[5-[7-chloro-8-[[(1R)-1-(5-cyano-2-fluorophenyl)ethyl]amino]-3-fluoro-6-methyl-1,5-naphthyridin-2-yl]pyrimidin-2-yl]piperazin-1-yl]-2-oxoethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoate

C65H76ClF2N17O11S — CID 166558176

About tert-butyl (2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)ethylsulfanyl]benzoyl]amino]-5-[2-[2-[2-[2-[[1-[2-[2-[4-[5-[7-chloro-8-[[(1R)-1-(5-cyano-2-fluorophenyl)ethyl]amino]-3-fluoro-6-methyl-1,5-naphthyridin-2-yl]pyrimidin-2-yl]piperazin-1-yl]-2-oxoethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoate

tert-butyl (2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)ethylsulfanyl]benzoyl]amino]-5-[2-[2-[2-[2-[[1-[2-[2-[4-[5-[7-chloro-8-[[(1R)-1-(5-cyano-2-fluorophenyl)ethyl]amino]-3-fluoro-6-methyl-1,5-naphthyridin-2-yl]pyrimidin-2-yl]piperazin-1-yl]-2-oxoethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoate (PubChem CID 166558176) has the molecular formula C65H76ClF2N17O11S and a molecular weight of 1376.95 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)ethylsulfanyl]benzoyl]amino]-5-[2-[2-[2-[2-[[1-[2-[2-[4-[5-[7-chloro-8-[[(1R)-1-(5-cyano-2-fluorophenyl)ethyl]amino]-3-fluoro-6-methyl-1,5-naphthyridin-2-yl]pyrimidin-2-yl]piperazin-1-yl]-2-oxoethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)ethylsulfanyl]benzoyl]amino]-5-[2-[2-[2-[2-[[1-[2-[2-[4-[5-[7-chloro-8-[[(1R)-1-(5-cyano-2-fluorophenyl)ethyl]amino]-3-fluoro-6-methyl-1,5-naphthyridin-2-yl]pyrimidin-2-yl]piperazin-1-yl]-2-oxoethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoate
• PubChem CID: 166558176
• Molecular Formula: C65H76ClF2N17O11S
• Molecular Weight: 1376.95 g/mol
• Exact Mass: 1375.53
• IUPAC Name: tert-butyl (2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)ethylsulfanyl]benzoyl]amino]-5-[2-[2-[2-[2-[[1-[2-[2-[4-[5-[7-chloro-8-[[(1R)-1-(5-cyano-2-fluorophenyl)ethyl]amino]-3-fluoro-6-methyl-1,5-naphthyridin-2-yl]pyrimidin-2-yl]piperazin-1-yl]-2-oxoethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoate
• SMILES: Cc1nc2cc(F)c(-c3cnc(N4CCN(C(=O)COCCn5cc(COCCOCCOCCOCCNC(=O)CC[C@H](NC(=O)c6ccc(SCCc7cc8c(=O)[nH]c(N)nc8[nH]7)cc6)C(=O)OC(C)(C)C)nn5)CC4)nc3)nc2c(N[C@H](C)c2cc(C#N)ccc2F)c1Cl
• InChI: InChI=1S/C65H76ClF2N17O11S/c1-39(47-30-41(33-69)6-11-49(47)67)75-58-55(66)40(2)74-52-32-50(68)56(78-57(52)58)43-34-72-64(73-35-43)84-18-16-83(17-19-84)54(87)38-94-22-20-85-36-45(81-82-85)37-95-28-27-93-26-25-92-24-23-91-21-15-71-53(86)13-12-51(62(90)96-65(3,4)5)77-60(88)42-7-9-46(10-8-42)97-29-14-44-31-48-59(76-44)79-63(70)80-61(48)89/h6-11,30-32,34-36,39,51H,12-29,37-38H2,1-5H3,(H,71,86)(H,74,75)(H,77,88)(H4,70,76,79,80,89)/t39-,51+/m1/s1
• InChIKey: KJHJATIALYGFDX-QEEZIYBKSA-N
• XLogP: 6.41
• TPSA: 359.85 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 34
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1376.95
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)ethylsulfanyl]benzoyl]amino]-5-[2-[2-[2-[2-[[1-[2-[2-[4-[5-[7-chloro-8-[[(1R)-1-(5-cyano-2-fluorophenyl)ethyl]amino]-3-fluoro-6-methyl-1,5-naphthyridin-2-yl]pyrimidin-2-yl]piperazin-1-yl]-2-oxoethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoate?

The IUPAC name of tert-butyl (2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)ethylsulfanyl]benzoyl]amino]-5-[2-[2-[2-[2-[[1-[2-[2-[4-[5-[7-chloro-8-[[(1R)-1-(5-cyano-2-fluorophenyl)ethyl]amino]-3-fluoro-6-methyl-1,5-naphthyridin-2-yl]pyrimidin-2-yl]piperazin-1-yl]-2-oxoethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoate (CID 166558176) is tert-butyl (2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)ethylsulfanyl]benzoyl]amino]-5-[2-[2-[2-[2-[[1-[2-[2-[4-[5-[7-chloro-8-[[(1R)-1-(5-cyano-2-fluorophenyl)ethyl]amino]-3-fluoro-6-methyl-1,5-naphthyridin-2-yl]pyrimidin-2-yl]piperazin-1-yl]-2-oxoethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoate.

What is the SMILES notation for tert-butyl (2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)ethylsulfanyl]benzoyl]amino]-5-[2-[2-[2-[2-[[1-[2-[2-[4-[5-[7-chloro-8-[[(1R)-1-(5-cyano-2-fluorophenyl)ethyl]amino]-3-fluoro-6-methyl-1,5-naphthyridin-2-yl]pyrimidin-2-yl]piperazin-1-yl]-2-oxoethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoate?

The canonical SMILES for tert-butyl (2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)ethylsulfanyl]benzoyl]amino]-5-[2-[2-[2-[2-[[1-[2-[2-[4-[5-[7-chloro-8-[[(1R)-1-(5-cyano-2-fluorophenyl)ethyl]amino]-3-fluoro-6-methyl-1,5-naphthyridin-2-yl]pyrimidin-2-yl]piperazin-1-yl]-2-oxoethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoate is Cc1nc2cc(F)c(-c3cnc(N4CCN(C(=O)COCCn5cc(COCCOCCOCCOCCNC(=O)CC[C@H](NC(=O)c6ccc(SCCc7cc8c(=O)[nH]c(N)nc8[nH]7)cc6)C(=O)OC(C)(C)C)nn5)CC4)nc3)nc2c(N[C@H](C)c2cc(C#N)ccc2F)c1Cl.

What is the InChIKey of tert-butyl (2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)ethylsulfanyl]benzoyl]amino]-5-[2-[2-[2-[2-[[1-[2-[2-[4-[5-[7-chloro-8-[[(1R)-1-(5-cyano-2-fluorophenyl)ethyl]amino]-3-fluoro-6-methyl-1,5-naphthyridin-2-yl]pyrimidin-2-yl]piperazin-1-yl]-2-oxoethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoate?

The InChIKey is KJHJATIALYGFDX-QEEZIYBKSA-N. The full InChI is InChI=1S/C65H76ClF2N17O11S/c1-39(47-30-41(33-69)6-11-49(47)67)75-58-55(66)40(2)74-52-32-50(68)56(78-57(52)58)43-34-72-64(73-35-43)84-18-16-83(17-19-84)54(87)38-94-22-20-85-36-45(81-82-85)37-95-28-27-93-26-25-92-24-23-91-21-15-71-53(86)13-12-51(62(90)96-65(3,4)5)77-60(88)42-7-9-46(10-8-42)97-29-14-44-31-48-59(76-44)79-63(70)80-61(48)89/h6-11,30-32,34-36,39,51H,12-29,37-38H2,1-5H3,(H,71,86)(H,74,75)(H,77,88)(H4,70,76,79,80,89)/t39-,51+/m1/s1.

What are the key properties of tert-butyl (2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)ethylsulfanyl]benzoyl]amino]-5-[2-[2-[2-[2-[[1-[2-[2-[4-[5-[7-chloro-8-[[(1R)-1-(5-cyano-2-fluorophenyl)ethyl]amino]-3-fluoro-6-methyl-1,5-naphthyridin-2-yl]pyrimidin-2-yl]piperazin-1-yl]-2-oxoethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoate?

tert-butyl (2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)ethylsulfanyl]benzoyl]amino]-5-[2-[2-[2-[2-[[1-[2-[2-[4-[5-[7-chloro-8-[[(1R)-1-(5-cyano-2-fluorophenyl)ethyl]amino]-3-fluoro-6-methyl-1,5-naphthyridin-2-yl]pyrimidin-2-yl]piperazin-1-yl]-2-oxoethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoate has a molecular weight of 1376.95 g/mol, XLogP of 6.41, 34 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)ethylsulfanyl]benzoyl]amino]-5-[2-[2-[2-[2-[[1-[2-[2-[4-[5-[7-chloro-8-[[(1R)-1-(5-cyano-2-fluorophenyl)ethyl]amino]-3-fluoro-6-methyl-1,5-naphthyridin-2-yl]pyrimidin-2-yl]piperazin-1-yl]-2-oxoethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoate is sourced from PubChem (CID 166558176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).