(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]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]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid

C60H68ClF2N19O10 — CID 164574773

About (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]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]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid

(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]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]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid (PubChem CID 164574773) has the molecular formula C60H68ClF2N19O10 and a molecular weight of 1288.78 g/mol. Its IUPAC name is (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]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]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]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]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid
• PubChem CID: 164574773
• Molecular Formula: C60H68ClF2N19O10
• Molecular Weight: 1288.78 g/mol
• Exact Mass: 1287.51
• IUPAC Name: (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]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]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid
• SMILES: Cc1nc2cc(F)c(-c3cnc(N4CCN(CCOCCn5cc(COCCOCCOCCOCCNC(=O)CC[C@H](NC(=O)c6ccc(NCc7cnc8nc(N)[nH]c(=O)c8n7)cc6)C(=O)O)nn5)CC4)nc3)nc2c(N[C@H](C)c2cc(C#N)ccc2F)c1Cl
• InChI: InChI=1S/C60H68ClF2N19O10/c1-36(44-27-38(29-64)3-8-45(44)62)72-53-50(61)37(2)71-48-28-46(63)51(75-52(48)53)40-30-69-60(70-31-40)81-14-12-80(13-15-81)16-19-89-20-17-82-34-43(78-79-82)35-92-26-25-91-24-23-90-22-21-88-18-11-66-49(83)10-9-47(58(86)87)74-56(84)39-4-6-41(7-5-39)67-32-42-33-68-55-54(73-42)57(85)77-59(65)76-55/h3-8,27-28,30-31,33-34,36,47,67H,9-26,32,35H2,1-2H3,(H,66,83)(H,71,72)(H,74,84)(H,86,87)(H3,65,68,76,77,85)/t36-,47+/m1/s1
• InChIKey: GYQXWKZCZNDDCO-OUCNJGTRSA-N
• XLogP: 4.37
• TPSA: 375.80 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 25
• Rotatable Bonds: 34
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1288.78
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]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]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid?

The IUPAC name of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]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]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid (CID 164574773) is (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]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]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid.

What is the SMILES notation for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]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]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid?

The canonical SMILES for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]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]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid is Cc1nc2cc(F)c(-c3cnc(N4CCN(CCOCCn5cc(COCCOCCOCCOCCNC(=O)CC[C@H](NC(=O)c6ccc(NCc7cnc8nc(N)[nH]c(=O)c8n7)cc6)C(=O)O)nn5)CC4)nc3)nc2c(N[C@H](C)c2cc(C#N)ccc2F)c1Cl.

What is the InChIKey of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]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]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid?

The InChIKey is GYQXWKZCZNDDCO-OUCNJGTRSA-N. The full InChI is InChI=1S/C60H68ClF2N19O10/c1-36(44-27-38(29-64)3-8-45(44)62)72-53-50(61)37(2)71-48-28-46(63)51(75-52(48)53)40-30-69-60(70-31-40)81-14-12-80(13-15-81)16-19-89-20-17-82-34-43(78-79-82)35-92-26-25-91-24-23-90-22-21-88-18-11-66-49(83)10-9-47(58(86)87)74-56(84)39-4-6-41(7-5-39)67-32-42-33-68-55-54(73-42)57(85)77-59(65)76-55/h3-8,27-28,30-31,33-34,36,47,67H,9-26,32,35H2,1-2H3,(H,66,83)(H,71,72)(H,74,84)(H,86,87)(H3,65,68,76,77,85)/t36-,47+/m1/s1.

What are the key properties of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]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]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid?

(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]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]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid has a molecular weight of 1288.78 g/mol, XLogP of 4.37, 34 rotatable bonds, 7 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]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]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid is sourced from PubChem (CID 164574773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).