N-[2-[3-[2-[4-[5-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrimidin-2-yl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-oxopropoxy]ethyl]-2-[(E)-[(1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,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

C96H128N18O18 — CID 174075255

About N-[2-[3-[2-[4-[5-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrimidin-2-yl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-oxopropoxy]ethyl]-2-[(E)-[(1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,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-[2-[3-[2-[4-[5-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrimidin-2-yl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-oxopropoxy]ethyl]-2-[(E)-[(1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,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 174075255) has the molecular formula C96H128N18O18 and a molecular weight of 1822.19 g/mol. Its IUPAC name is N-[2-[3-[2-[4-[5-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrimidin-2-yl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-oxopropoxy]ethyl]-2-[(E)-[(1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,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-[2-[3-[2-[4-[5-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrimidin-2-yl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-oxopropoxy]ethyl]-2-[(E)-[(1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,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: 174075255
• Molecular Formula: C96H128N18O18
• Molecular Weight: 1822.19 g/mol
• Exact Mass: 1820.97
• IUPAC Name: N-[2-[3-[2-[4-[5-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrimidin-2-yl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-oxopropoxy]ethyl]-2-[(E)-[(1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,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: CO[C@H]1C[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](OC)/C(=N/OCC(=O)NCCOCCC(=O)N2CCc3nc(N4CCN(c5ncc(C(=O)N6CCc7cc(Cn8nc(-c9ccc%10oc(N)nc%10c9)c9c(N)ncnc98)ccc7C6)cn5)CC4)ncc3C2)[C@H](C)C[C@H](C)/C=C\C=CC=C1C
• InChI: InChI=1S/C96H128N18O18/c1-56-16-12-11-13-17-57(2)77(125-8)46-70-24-19-62(7)96(124,132-70)87(120)91(122)113-31-15-14-18-73(113)92(123)130-78(59(4)42-63-21-25-74(115)79(44-63)126-9)47-75(116)58(3)41-61(6)85(119)86(127-10)83(60(5)40-56)108-129-54-80(117)99-30-39-128-38-29-81(118)111-33-28-71-69(53-111)50-102-95(106-71)110-36-34-109(35-37-110)94-100-48-68(49-101-94)90(121)112-32-27-65-43-64(20-22-67(65)52-112)51-114-89-82(88(97)103-55-104-89)84(107-114)66-23-26-76-72(45-66)105-93(98)131-76/h11-13,16-17,20,22-23,26,41,43,45,48-50,55-56,58-60,62-63,70,73-75,77-79,85-86,115-116,119,124H,14-15,18-19,21,24-25,27-40,42,44,46-47,51-54H2,1-10H3,(H2,98,105)(H,99,117)(H2,97,103,104)/b13-11?,16-12-,57-17?,61-41-,108-83+/t56-,58-,59-,60-,62-,63+,70+,73+,74-,75-,77+,78+,79-,85-,86+,96-/m1/s1
• InChIKey: WZVIXXKSMNWJNV-QCKOTILJSA-N
• XLogP: 8.15
• TPSA: 461.77 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 32
• Rotatable Bonds: 21
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1822.19
LogP ≤ 5	8.15
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	32

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-[2-[3-[2-[4-[5-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrimidin-2-yl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-oxopropoxy]ethyl]-2-[(E)-[(1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,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-[2-[3-[2-[4-[5-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrimidin-2-yl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-oxopropoxy]ethyl]-2-[(E)-[(1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,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 174075255) is N-[2-[3-[2-[4-[5-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrimidin-2-yl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-oxopropoxy]ethyl]-2-[(E)-[(1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,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-[2-[3-[2-[4-[5-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrimidin-2-yl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-oxopropoxy]ethyl]-2-[(E)-[(1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,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-[2-[3-[2-[4-[5-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrimidin-2-yl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-oxopropoxy]ethyl]-2-[(E)-[(1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,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 CO[C@H]1C[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](OC)/C(=N/OCC(=O)NCCOCCC(=O)N2CCc3nc(N4CCN(c5ncc(C(=O)N6CCc7cc(Cn8nc(-c9ccc%10oc(N)nc%10c9)c9c(N)ncnc98)ccc7C6)cn5)CC4)ncc3C2)[C@H](C)C[C@H](C)/C=C\C=CC=C1C.

What is the InChIKey of N-[2-[3-[2-[4-[5-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrimidin-2-yl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-oxopropoxy]ethyl]-2-[(E)-[(1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,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 WZVIXXKSMNWJNV-QCKOTILJSA-N. The full InChI is InChI=1S/C96H128N18O18/c1-56-16-12-11-13-17-57(2)77(125-8)46-70-24-19-62(7)96(124,132-70)87(120)91(122)113-31-15-14-18-73(113)92(123)130-78(59(4)42-63-21-25-74(115)79(44-63)126-9)47-75(116)58(3)41-61(6)85(119)86(127-10)83(60(5)40-56)108-129-54-80(117)99-30-39-128-38-29-81(118)111-33-28-71-69(53-111)50-102-95(106-71)110-36-34-109(35-37-110)94-100-48-68(49-101-94)90(121)112-32-27-65-43-64(20-22-67(65)52-112)51-114-89-82(88(97)103-55-104-89)84(107-114)66-23-26-76-72(45-66)105-93(98)131-76/h11-13,16-17,20,22-23,26,41,43,45,48-50,55-56,58-60,62-63,70,73-75,77-79,85-86,115-116,119,124H,14-15,18-19,21,24-25,27-40,42,44,46-47,51-54H2,1-10H3,(H2,98,105)(H,99,117)(H2,97,103,104)/b13-11?,16-12-,57-17?,61-41-,108-83+/t56-,58-,59-,60-,62-,63+,70+,73+,74-,75-,77+,78+,79-,85-,86+,96-/m1/s1.

What are the key properties of N-[2-[3-[2-[4-[5-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrimidin-2-yl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-oxopropoxy]ethyl]-2-[(E)-[(1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,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-[2-[3-[2-[4-[5-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrimidin-2-yl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-oxopropoxy]ethyl]-2-[(E)-[(1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,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 1822.19 g/mol, XLogP of 8.15, 21 rotatable bonds, 7 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-[2-[4-[5-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrimidin-2-yl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-oxopropoxy]ethyl]-2-[(E)-[(1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,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 174075255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).