4-amino-N-[2-[3-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropoxy]ethyl]-2-[4-[5-[[[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]oxyacetyl]amino]methyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxamide

C94H127N19O18 — CID 167556979

About 4-amino-N-[2-[3-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropoxy]ethyl]-2-[4-[5-[[[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]oxyacetyl]amino]methyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxamide

4-amino-N-[2-[3-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropoxy]ethyl]-2-[4-[5-[[[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]oxyacetyl]amino]methyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxamide (PubChem CID 167556979) has the molecular formula C94H127N19O18 and a molecular weight of 1811.16 g/mol. Its IUPAC name is 4-amino-N-[2-[3-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropoxy]ethyl]-2-[4-[5-[[[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]oxyacetyl]amino]methyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 4-amino-N-[2-[3-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropoxy]ethyl]-2-[4-[5-[[[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]oxyacetyl]amino]methyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxamide
• PubChem CID: 167556979
• Molecular Formula: C94H127N19O18
• Molecular Weight: 1811.16 g/mol
• Exact Mass: 1809.96
• IUPAC Name: 4-amino-N-[2-[3-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropoxy]ethyl]-2-[4-[5-[[[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]oxyacetyl]amino]methyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxamide
• 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(=NOCC(=O)NCc2cnc(N3CCN(c4ncc(C(=O)NCCOCCC(=O)N5CCc6cc(Cn7nc(-c8ccc9oc(N)nc9c8)c8c(N)ncnc87)ccc6C5)c(N)n4)CC3)nc2)[C@H](C)C[C@H](C)/C=C\C=C/C=C\1C
• InChI: InChI=1S/C94H127N19O18/c1-54-16-12-11-13-17-55(2)74(124-8)44-67-24-19-60(7)94(123,131-67)84(119)89(121)112-30-15-14-18-70(112)90(122)129-75(57(4)40-61-21-25-71(114)76(42-61)125-9)45-72(115)56(3)39-59(6)82(118)83(126-10)80(58(5)38-54)108-128-52-77(116)99-46-63-47-100-92(101-48-63)109-32-34-110(35-33-109)93-102-49-68(85(95)106-93)88(120)98-29-37-127-36-28-78(117)111-31-27-64-41-62(20-22-66(64)51-111)50-113-87-79(86(96)103-53-104-87)81(107-113)65-23-26-73-69(43-65)105-91(97)130-73/h11-13,16-17,20,22-23,26,39,41,43,47-49,53-54,56-58,60-61,67,70-72,74-76,82-83,114-115,118,123H,14-15,18-19,21,24-25,27-38,40,42,44-46,50-52H2,1-10H3,(H2,97,105)(H,98,120)(H,99,116)(H2,95,102,106)(H2,96,103,104)/b13-11-,16-12-,55-17-,59-39-,108-80?/t54-,56-,57-,58-,60-,61+,67+,70+,71-,72-,74+,75+,76-,82-,83+,94-/m1/s1
• InChIKey: DDFSMNQWUYUNGI-HCKMRCFZSA-N
• XLogP: 7.46
• TPSA: 496.58 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 33
• Rotatable Bonds: 23
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1811.16
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	33

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 4-amino-N-[2-[3-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropoxy]ethyl]-2-[4-[5-[[[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]oxyacetyl]amino]methyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxamide?

The IUPAC name of 4-amino-N-[2-[3-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropoxy]ethyl]-2-[4-[5-[[[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]oxyacetyl]amino]methyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxamide (CID 167556979) is 4-amino-N-[2-[3-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropoxy]ethyl]-2-[4-[5-[[[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]oxyacetyl]amino]methyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxamide.

What is the SMILES notation for 4-amino-N-[2-[3-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropoxy]ethyl]-2-[4-[5-[[[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]oxyacetyl]amino]methyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxamide?

The canonical SMILES for 4-amino-N-[2-[3-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropoxy]ethyl]-2-[4-[5-[[[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]oxyacetyl]amino]methyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxamide 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(=NOCC(=O)NCc2cnc(N3CCN(c4ncc(C(=O)NCCOCCC(=O)N5CCc6cc(Cn7nc(-c8ccc9oc(N)nc9c8)c8c(N)ncnc87)ccc6C5)c(N)n4)CC3)nc2)[C@H](C)C[C@H](C)/C=C\C=C/C=C\1C.

What is the InChIKey of 4-amino-N-[2-[3-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropoxy]ethyl]-2-[4-[5-[[[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]oxyacetyl]amino]methyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxamide?

The InChIKey is DDFSMNQWUYUNGI-HCKMRCFZSA-N. The full InChI is InChI=1S/C94H127N19O18/c1-54-16-12-11-13-17-55(2)74(124-8)44-67-24-19-60(7)94(123,131-67)84(119)89(121)112-30-15-14-18-70(112)90(122)129-75(57(4)40-61-21-25-71(114)76(42-61)125-9)45-72(115)56(3)39-59(6)82(118)83(126-10)80(58(5)38-54)108-128-52-77(116)99-46-63-47-100-92(101-48-63)109-32-34-110(35-33-109)93-102-49-68(85(95)106-93)88(120)98-29-37-127-36-28-78(117)111-31-27-64-41-62(20-22-66(64)51-111)50-113-87-79(86(96)103-53-104-87)81(107-113)65-23-26-73-69(43-65)105-91(97)130-73/h11-13,16-17,20,22-23,26,39,41,43,47-49,53-54,56-58,60-61,67,70-72,74-76,82-83,114-115,118,123H,14-15,18-19,21,24-25,27-38,40,42,44-46,50-52H2,1-10H3,(H2,97,105)(H,98,120)(H,99,116)(H2,95,102,106)(H2,96,103,104)/b13-11-,16-12-,55-17-,59-39-,108-80?/t54-,56-,57-,58-,60-,61+,67+,70+,71-,72-,74+,75+,76-,82-,83+,94-/m1/s1.

What are the key properties of 4-amino-N-[2-[3-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropoxy]ethyl]-2-[4-[5-[[[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]oxyacetyl]amino]methyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxamide?

4-amino-N-[2-[3-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropoxy]ethyl]-2-[4-[5-[[[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]oxyacetyl]amino]methyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxamide has a molecular weight of 1811.16 g/mol, XLogP of 7.46, 23 rotatable bonds, 9 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-[2-[3-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropoxy]ethyl]-2-[4-[5-[[[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]oxyacetyl]amino]methyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 167556979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).