4-[[2-carboxyethyl-[4-[2-[[4-(2-phenylethyl)phenyl]methoxy]phenyl]butyl]amino]methyl]benzoic acid;methyl N-[4,6-diamino-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate;methyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate

C74H72F3N17O9 — CID 159821614

About 4-[[2-carboxyethyl-[4-[2-[[4-(2-phenylethyl)phenyl]methoxy]phenyl]butyl]amino]methyl]benzoic acid;methyl N-[4,6-diamino-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate;methyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate

4-[[2-carboxyethyl-[4-[2-[[4-(2-phenylethyl)phenyl]methoxy]phenyl]butyl]amino]methyl]benzoic acid;methyl N-[4,6-diamino-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate;methyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate (PubChem CID 159821614) has the molecular formula C74H72F3N17O9 and a molecular weight of 1400.49 g/mol. Its IUPAC name is 4-[[2-carboxyethyl-[4-[2-[[4-(2-phenylethyl)phenyl]methoxy]phenyl]butyl]amino]methyl]benzoic acid;methyl N-[4,6-diamino-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate;methyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate.

Molecular Properties

• Compound Name: 4-[[2-carboxyethyl-[4-[2-[[4-(2-phenylethyl)phenyl]methoxy]phenyl]butyl]amino]methyl]benzoic acid;methyl N-[4,6-diamino-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate;methyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate
• PubChem CID: 159821614
• Molecular Formula: C74H72F3N17O9
• Molecular Weight: 1400.49 g/mol
• Exact Mass: 1399.57
• IUPAC Name: 4-[[2-carboxyethyl-[4-[2-[[4-(2-phenylethyl)phenyl]methoxy]phenyl]butyl]amino]methyl]benzoic acid;methyl N-[4,6-diamino-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate;methyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate
• SMILES: COC(=O)Nc1c(N)nc(-c2nn(Cc3ccccc3F)c3ncc(F)cc23)nc1N.COC(=O)Nc1c(N)nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1N.O=C(O)CCN(CCCCc1ccccc1OCc1ccc(CCc2ccccc2)cc1)Cc1ccc(C(=O)O)cc1
• InChI: InChI=1S/C36H39NO5.C19H16F2N8O2.C19H17FN8O2/c38-35(39)23-25-37(26-30-19-21-33(22-20-30)36(40)41)24-7-6-11-32-10-4-5-12-34(32)42-27-31-17-15-29(16-18-31)14-13-28-8-2-1-3-9-28;1-31-19(30)25-14-15(22)26-17(27-16(14)23)13-11-6-10(20)7-24-18(11)29(28-13)8-9-4-2-3-5-12(9)21;1-30-19(29)24-14-15(21)25-17(26-16(14)22)13-11-6-4-8-23-18(11)28(27-13)9-10-5-2-3-7-12(10)20/h1-5,8-10,12,15-22H,6-7,11,13-14,23-27H2,(H,38,39)(H,40,41);2-7H,8H2,1H3,(H,25,30)(H4,22,23,26,27);2-8H,9H2,1H3,(H,24,29)(H4,21,22,25,26)
• InChIKey: NMHRKTNPPGFALD-UHFFFAOYSA-N
• XLogP: 12.02
• TPSA: 380.79 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 22
• Rotatable Bonds: 25
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1400.49
LogP ≤ 5	12.02
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[2-carboxyethyl-[4-[2-[[4-(2-phenylethyl)phenyl]methoxy]phenyl]butyl]amino]methyl]benzoic acid;methyl N-[4,6-diamino-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate;methyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate?

The IUPAC name of 4-[[2-carboxyethyl-[4-[2-[[4-(2-phenylethyl)phenyl]methoxy]phenyl]butyl]amino]methyl]benzoic acid;methyl N-[4,6-diamino-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate;methyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate (CID 159821614) is 4-[[2-carboxyethyl-[4-[2-[[4-(2-phenylethyl)phenyl]methoxy]phenyl]butyl]amino]methyl]benzoic acid;methyl N-[4,6-diamino-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate;methyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate.

What is the SMILES notation for 4-[[2-carboxyethyl-[4-[2-[[4-(2-phenylethyl)phenyl]methoxy]phenyl]butyl]amino]methyl]benzoic acid;methyl N-[4,6-diamino-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate;methyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate?

The canonical SMILES for 4-[[2-carboxyethyl-[4-[2-[[4-(2-phenylethyl)phenyl]methoxy]phenyl]butyl]amino]methyl]benzoic acid;methyl N-[4,6-diamino-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate;methyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate is COC(=O)Nc1c(N)nc(-c2nn(Cc3ccccc3F)c3ncc(F)cc23)nc1N.COC(=O)Nc1c(N)nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1N.O=C(O)CCN(CCCCc1ccccc1OCc1ccc(CCc2ccccc2)cc1)Cc1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[[2-carboxyethyl-[4-[2-[[4-(2-phenylethyl)phenyl]methoxy]phenyl]butyl]amino]methyl]benzoic acid;methyl N-[4,6-diamino-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate;methyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate?

The InChIKey is NMHRKTNPPGFALD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39NO5.C19H16F2N8O2.C19H17FN8O2/c38-35(39)23-25-37(26-30-19-21-33(22-20-30)36(40)41)24-7-6-11-32-10-4-5-12-34(32)42-27-31-17-15-29(16-18-31)14-13-28-8-2-1-3-9-28;1-31-19(30)25-14-15(22)26-17(27-16(14)23)13-11-6-10(20)7-24-18(11)29(28-13)8-9-4-2-3-5-12(9)21;1-30-19(29)24-14-15(21)25-17(26-16(14)22)13-11-6-4-8-23-18(11)28(27-13)9-10-5-2-3-7-12(10)20/h1-5,8-10,12,15-22H,6-7,11,13-14,23-27H2,(H,38,39)(H,40,41);2-7H,8H2,1H3,(H,25,30)(H4,22,23,26,27);2-8H,9H2,1H3,(H,24,29)(H4,21,22,25,26).

What are the key properties of 4-[[2-carboxyethyl-[4-[2-[[4-(2-phenylethyl)phenyl]methoxy]phenyl]butyl]amino]methyl]benzoic acid;methyl N-[4,6-diamino-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate;methyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate?

4-[[2-carboxyethyl-[4-[2-[[4-(2-phenylethyl)phenyl]methoxy]phenyl]butyl]amino]methyl]benzoic acid;methyl N-[4,6-diamino-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate;methyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate has a molecular weight of 1400.49 g/mol, XLogP of 12.02, 25 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-carboxyethyl-[4-[2-[[4-(2-phenylethyl)phenyl]methoxy]phenyl]butyl]amino]methyl]benzoic acid;methyl N-[4,6-diamino-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate;methyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate is sourced from PubChem (CID 159821614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).