N-[4-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-3-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]propanamide;N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-2-[[(1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10-trioxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-20-ylidene]amino]oxyacetamide

C90H143N11O23 — CID 167620653

About N-[4-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-3-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]propanamide;N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-2-[[(1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10-trioxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-20-ylidene]amino]oxyacetamide

N-[4-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-3-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]propanamide;N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-2-[[(1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10-trioxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-20-ylidene]amino]oxyacetamide (PubChem CID 167620653) has the molecular formula C90H143N11O23 and a molecular weight of 1747.19 g/mol. Its IUPAC name is N-[4-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-3-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]propanamide;N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-2-[[(1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10-trioxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-20-ylidene]amino]oxyacetamide.

Molecular Properties

• Compound Name: N-[4-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-3-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]propanamide;N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-2-[[(1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10-trioxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-20-ylidene]amino]oxyacetamide
• PubChem CID: 167620653
• Molecular Formula: C90H143N11O23
• Molecular Weight: 1747.19 g/mol
• Exact Mass: 1746.04
• IUPAC Name: N-[4-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-3-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]propanamide;N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-2-[[(1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10-trioxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-20-ylidene]amino]oxyacetamide
• SMILES: CCOCCOCCOCCNC(=O)CON=C1[C@H](C)C[C@H](C)/C=C\C=C\C=C(/C)[C@@H](OC)C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)C[C@@H](O)[C@H](C)/C=C(/C)[C@@H](O)[C@H]1OC.CCOCCOCCOCCOCCOCCC(=O)NCCCCn1nc(-c2cnc3[nH]ccc3c2)c2c(N)ncnc21
• InChI: InChI=1S/C61H101N3O17.C29H42N8O6/c1-12-76-28-29-78-31-30-77-27-25-62-54(67)38-79-63-55-43(6)32-39(2)18-14-13-15-19-40(3)51(73-9)36-47-23-21-45(8)61(72,81-47)58(69)59(70)64-26-17-16-20-48(64)60(71)80-52(42(5)34-46-22-24-49(65)53(35-46)74-10)37-50(66)41(4)33-44(7)56(68)57(55)75-11;1-2-39-11-12-41-15-16-43-18-17-42-14-13-40-10-6-24(38)31-7-3-4-9-37-29-25(27(30)34-21-35-29)26(36-37)23-19-22-5-8-32-28(22)33-20-23/h13-15,18-19,33,39,41-43,45-53,56-57,65-66,68,72H,12,16-17,20-32,34-38H2,1-11H3,(H,62,67);5,8,19-21H,2-4,6-7,9-18H2,1H3,(H,31,38)(H,32,33)(H2,30,34,35)/b15-13+,18-14-,40-19+,44-33-,63-55?;/t39-,41-,42-,43-,45-,46+,47+,48+,49-,50-,51+,52+,53-,56-,57+,61-;/m1./s1
• InChIKey: MJUNVEIHUHAVQE-RTBCEPNDSA-N
• XLogP: 8.30
• TPSA: 433.45 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 30
• Rotatable Bonds: 41
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1747.19
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-3-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]propanamide;N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-2-[[(1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10-trioxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-20-ylidene]amino]oxyacetamide?

The IUPAC name of N-[4-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-3-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]propanamide;N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-2-[[(1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10-trioxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-20-ylidene]amino]oxyacetamide (CID 167620653) is N-[4-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-3-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]propanamide;N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-2-[[(1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10-trioxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-20-ylidene]amino]oxyacetamide.

What is the SMILES notation for N-[4-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-3-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]propanamide;N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-2-[[(1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10-trioxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-20-ylidene]amino]oxyacetamide?

The canonical SMILES for N-[4-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-3-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]propanamide;N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-2-[[(1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10-trioxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-20-ylidene]amino]oxyacetamide is CCOCCOCCOCCNC(=O)CON=C1[C@H](C)C[C@H](C)/C=C\C=C\C=C(/C)[C@@H](OC)C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)C[C@@H](O)[C@H](C)/C=C(/C)[C@@H](O)[C@H]1OC.CCOCCOCCOCCOCCOCCC(=O)NCCCCn1nc(-c2cnc3[nH]ccc3c2)c2c(N)ncnc21.

What is the InChIKey of N-[4-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-3-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]propanamide;N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-2-[[(1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10-trioxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-20-ylidene]amino]oxyacetamide?

The InChIKey is MJUNVEIHUHAVQE-RTBCEPNDSA-N. The full InChI is InChI=1S/C61H101N3O17.C29H42N8O6/c1-12-76-28-29-78-31-30-77-27-25-62-54(67)38-79-63-55-43(6)32-39(2)18-14-13-15-19-40(3)51(73-9)36-47-23-21-45(8)61(72,81-47)58(69)59(70)64-26-17-16-20-48(64)60(71)80-52(42(5)34-46-22-24-49(65)53(35-46)74-10)37-50(66)41(4)33-44(7)56(68)57(55)75-11;1-2-39-11-12-41-15-16-43-18-17-42-14-13-40-10-6-24(38)31-7-3-4-9-37-29-25(27(30)34-21-35-29)26(36-37)23-19-22-5-8-32-28(22)33-20-23/h13-15,18-19,33,39,41-43,45-53,56-57,65-66,68,72H,12,16-17,20-32,34-38H2,1-11H3,(H,62,67);5,8,19-21H,2-4,6-7,9-18H2,1H3,(H,31,38)(H,32,33)(H2,30,34,35)/b15-13+,18-14-,40-19+,44-33-,63-55?;/t39-,41-,42-,43-,45-,46+,47+,48+,49-,50-,51+,52+,53-,56-,57+,61-;/m1./s1.

What are the key properties of N-[4-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-3-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]propanamide;N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-2-[[(1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10-trioxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-20-ylidene]amino]oxyacetamide?

N-[4-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-3-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]propanamide;N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-2-[[(1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10-trioxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-20-ylidene]amino]oxyacetamide has a molecular weight of 1747.19 g/mol, XLogP of 8.30, 41 rotatable bonds, 8 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-3-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]propanamide;N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-2-[[(1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10-trioxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-20-ylidene]amino]oxyacetamide is sourced from PubChem (CID 167620653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).