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-[(2R)-2-[(dimethylamino)methyl]-4-[5-[3-oxo-4-[[(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]oxybutyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxamide

C98H134N18O18 — CID 167554168

About 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-[(2R)-2-[(dimethylamino)methyl]-4-[5-[3-oxo-4-[[(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]oxybutyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxamide

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-[(2R)-2-[(dimethylamino)methyl]-4-[5-[3-oxo-4-[[(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]oxybutyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxamide (PubChem CID 167554168) has the molecular formula C98H134N18O18 and a molecular weight of 1852.26 g/mol. Its IUPAC name is 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-[(2R)-2-[(dimethylamino)methyl]-4-[5-[3-oxo-4-[[(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]oxybutyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 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-[(2R)-2-[(dimethylamino)methyl]-4-[5-[3-oxo-4-[[(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]oxybutyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxamide
• PubChem CID: 167554168
• Molecular Formula: C98H134N18O18
• Molecular Weight: 1852.26 g/mol
• Exact Mass: 1851.01
• IUPAC Name: 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-[(2R)-2-[(dimethylamino)methyl]-4-[5-[3-oxo-4-[[(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]oxybutyl]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)CCc2cnc(N3CCN(c4ncc(C(=O)NCCOCCC(=O)N5CCc6cc(Cn7nc(-c8ccc9oc(N)nc9c8)c8c(N)ncnc87)ccc6C5)cn4)[C@H](CN(C)C)C3)nc2)[C@H](C)C[C@H](C)/C=C\C=C/C=C\1C
• InChI: InChI=1S/C98H134N18O18/c1-58-18-14-13-15-19-59(2)80(127-10)46-74-28-21-64(7)98(126,134-74)89(122)93(124)115-34-17-16-20-76(115)94(125)132-81(61(4)42-65-24-29-77(118)82(44-65)128-11)47-78(119)60(3)41-63(6)87(121)88(129-12)85(62(5)40-58)110-131-56-73(117)27-23-67-48-102-96(103-49-67)113-36-37-114(72(55-113)54-111(8)9)97-104-50-71(51-105-97)92(123)101-33-39-130-38-32-83(120)112-35-31-68-43-66(22-25-70(68)53-112)52-116-91-84(90(99)106-57-107-91)86(109-116)69-26-30-79-75(45-69)108-95(100)133-79/h13-15,18-19,22,25-26,30,41,43,45,48-51,57-58,60-62,64-65,72,74,76-78,80-82,87-88,118-119,121,126H,16-17,20-21,23-24,27-29,31-40,42,44,46-47,52-56H2,1-12H3,(H2,100,108)(H,101,123)(H2,99,106,107)/b15-13-,18-14-,59-19-,63-41-,110-85?/t58-,60-,61-,62-,64-,65+,72-,74+,76+,77-,78-,80+,81+,82-,87-,88+,98-/m1/s1
• InChIKey: YBQKVXCIIJDDMX-BBGNGWSGSA-N
• XLogP: 8.70
• TPSA: 461.77 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 33
• Rotatable Bonds: 26
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1852.26
LogP ≤ 5	8.70
H-Bond Donors ≤ 5	7
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 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-[(2R)-2-[(dimethylamino)methyl]-4-[5-[3-oxo-4-[[(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]oxybutyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxamide?

The IUPAC name of 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-[(2R)-2-[(dimethylamino)methyl]-4-[5-[3-oxo-4-[[(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]oxybutyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxamide (CID 167554168) is 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-[(2R)-2-[(dimethylamino)methyl]-4-[5-[3-oxo-4-[[(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]oxybutyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxamide.

What is the SMILES notation for 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-[(2R)-2-[(dimethylamino)methyl]-4-[5-[3-oxo-4-[[(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]oxybutyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxamide?

The canonical SMILES for 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-[(2R)-2-[(dimethylamino)methyl]-4-[5-[3-oxo-4-[[(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]oxybutyl]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)CCc2cnc(N3CCN(c4ncc(C(=O)NCCOCCC(=O)N5CCc6cc(Cn7nc(-c8ccc9oc(N)nc9c8)c8c(N)ncnc87)ccc6C5)cn4)[C@H](CN(C)C)C3)nc2)[C@H](C)C[C@H](C)/C=C\C=C/C=C\1C.

What is the InChIKey of 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-[(2R)-2-[(dimethylamino)methyl]-4-[5-[3-oxo-4-[[(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]oxybutyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxamide?

The InChIKey is YBQKVXCIIJDDMX-BBGNGWSGSA-N. The full InChI is InChI=1S/C98H134N18O18/c1-58-18-14-13-15-19-59(2)80(127-10)46-74-28-21-64(7)98(126,134-74)89(122)93(124)115-34-17-16-20-76(115)94(125)132-81(61(4)42-65-24-29-77(118)82(44-65)128-11)47-78(119)60(3)41-63(6)87(121)88(129-12)85(62(5)40-58)110-131-56-73(117)27-23-67-48-102-96(103-49-67)113-36-37-114(72(55-113)54-111(8)9)97-104-50-71(51-105-97)92(123)101-33-39-130-38-32-83(120)112-35-31-68-43-66(22-25-70(68)53-112)52-116-91-84(90(99)106-57-107-91)86(109-116)69-26-30-79-75(45-69)108-95(100)133-79/h13-15,18-19,22,25-26,30,41,43,45,48-51,57-58,60-62,64-65,72,74,76-78,80-82,87-88,118-119,121,126H,16-17,20-21,23-24,27-29,31-40,42,44,46-47,52-56H2,1-12H3,(H2,100,108)(H,101,123)(H2,99,106,107)/b15-13-,18-14-,59-19-,63-41-,110-85?/t58-,60-,61-,62-,64-,65+,72-,74+,76+,77-,78-,80+,81+,82-,87-,88+,98-/m1/s1.

What are the key properties of 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-[(2R)-2-[(dimethylamino)methyl]-4-[5-[3-oxo-4-[[(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]oxybutyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxamide?

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-[(2R)-2-[(dimethylamino)methyl]-4-[5-[3-oxo-4-[[(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]oxybutyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxamide has a molecular weight of 1852.26 g/mol, XLogP of 8.70, 26 rotatable bonds, 7 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 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-[(2R)-2-[(dimethylamino)methyl]-4-[5-[3-oxo-4-[[(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]oxybutyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 167554168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).