N-[2-[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]ethoxy]ethyl]-2-[methyl-[2-oxo-2-[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]ethyl]amino]acetamide

C97H136N16O20 — CID 167541103

About N-[2-[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]ethoxy]ethyl]-2-[methyl-[2-oxo-2-[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]ethyl]amino]acetamide

N-[2-[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]ethoxy]ethyl]-2-[methyl-[2-oxo-2-[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]ethyl]amino]acetamide (PubChem CID 167541103) has the molecular formula C97H136N16O20 and a molecular weight of 1846.25 g/mol. Its IUPAC name is N-[2-[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]ethoxy]ethyl]-2-[methyl-[2-oxo-2-[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]ethyl]amino]acetamide.

Molecular Properties

• Compound Name: N-[2-[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]ethoxy]ethyl]-2-[methyl-[2-oxo-2-[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]ethyl]amino]acetamide
• PubChem CID: 167541103
• Molecular Formula: C97H136N16O20
• Molecular Weight: 1846.25 g/mol
• Exact Mass: 1845.01
• IUPAC Name: N-[2-[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]ethoxy]ethyl]-2-[methyl-[2-oxo-2-[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]ethyl]amino]acetamide
• 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]2CCC(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(C(=O)CN(C)CC(=O)NCCOCCOCCC(=O)N4CCc5cc(Cn6nc(-c7ccc8oc(N)nc8c7)c7c(N)ncnc76)ccc5C4)CC3)nc2)[C@H](C)C[C@H](C)/C=C\C=C/C=C\1C
• InChI: InChI=1S/C97H136N16O20/c1-59-17-13-12-14-18-60(2)79(125-9)49-73-27-20-65(7)97(124,133-73)90(121)93(122)112-33-16-15-19-75(112)94(123)131-80(62(4)45-66-23-28-76(115)81(47-66)126-10)50-77(116)61(3)44-64(6)88(120)89(127-11)86(63(5)43-59)107-130-57-72(114)26-22-68-51-101-96(102-52-68)110-37-35-109(36-38-110)84(119)56-108(8)55-82(117)100-32-40-129-42-41-128-39-31-83(118)111-34-30-69-46-67(21-24-71(69)54-111)53-113-92-85(91(98)103-58-104-92)87(106-113)70-25-29-78-74(48-70)105-95(99)132-78/h12-14,17-18,21,24-25,29,44,46,48,51-52,58-59,61-63,65-66,73,75-77,79-81,88-89,115-116,120,124H,15-16,19-20,22-23,26-28,30-43,45,47,49-50,53-57H2,1-11H3,(H2,99,105)(H,100,117)(H2,98,103,104)/b14-12-,17-13-,60-18-,64-44-,107-86?/t59-,61-,62-,63-,65-,66+,73+,75+,76?,77-,79+,80+,81-,88-,89+,97-/m1/s1
• InChIKey: XVFIMELJULQNSN-UJOHSKRKSA-N
• XLogP: 7.63
• TPSA: 462.29 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 32
• Rotatable Bonds: 29
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1846.25
LogP ≤ 5	7.63
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-[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]ethoxy]ethyl]-2-[methyl-[2-oxo-2-[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]ethyl]amino]acetamide?

The IUPAC name of N-[2-[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]ethoxy]ethyl]-2-[methyl-[2-oxo-2-[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]ethyl]amino]acetamide (CID 167541103) is N-[2-[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]ethoxy]ethyl]-2-[methyl-[2-oxo-2-[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]ethyl]amino]acetamide.

What is the SMILES notation for N-[2-[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]ethoxy]ethyl]-2-[methyl-[2-oxo-2-[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]ethyl]amino]acetamide?

The canonical SMILES for N-[2-[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]ethoxy]ethyl]-2-[methyl-[2-oxo-2-[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]ethyl]amino]acetamide 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]2CCC(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(C(=O)CN(C)CC(=O)NCCOCCOCCC(=O)N4CCc5cc(Cn6nc(-c7ccc8oc(N)nc8c7)c7c(N)ncnc76)ccc5C4)CC3)nc2)[C@H](C)C[C@H](C)/C=C\C=C/C=C\1C.

What is the InChIKey of N-[2-[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]ethoxy]ethyl]-2-[methyl-[2-oxo-2-[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]ethyl]amino]acetamide?

The InChIKey is XVFIMELJULQNSN-UJOHSKRKSA-N. The full InChI is InChI=1S/C97H136N16O20/c1-59-17-13-12-14-18-60(2)79(125-9)49-73-27-20-65(7)97(124,133-73)90(121)93(122)112-33-16-15-19-75(112)94(123)131-80(62(4)45-66-23-28-76(115)81(47-66)126-10)50-77(116)61(3)44-64(6)88(120)89(127-11)86(63(5)43-59)107-130-57-72(114)26-22-68-51-101-96(102-52-68)110-37-35-109(36-38-110)84(119)56-108(8)55-82(117)100-32-40-129-42-41-128-39-31-83(118)111-34-30-69-46-67(21-24-71(69)54-111)53-113-92-85(91(98)103-58-104-92)87(106-113)70-25-29-78-74(48-70)105-95(99)132-78/h12-14,17-18,21,24-25,29,44,46,48,51-52,58-59,61-63,65-66,73,75-77,79-81,88-89,115-116,120,124H,15-16,19-20,22-23,26-28,30-43,45,47,49-50,53-57H2,1-11H3,(H2,99,105)(H,100,117)(H2,98,103,104)/b14-12-,17-13-,60-18-,64-44-,107-86?/t59-,61-,62-,63-,65-,66+,73+,75+,76?,77-,79+,80+,81-,88-,89+,97-/m1/s1.

What are the key properties of N-[2-[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]ethoxy]ethyl]-2-[methyl-[2-oxo-2-[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]ethyl]amino]acetamide?

N-[2-[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]ethoxy]ethyl]-2-[methyl-[2-oxo-2-[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]ethyl]amino]acetamide has a molecular weight of 1846.25 g/mol, XLogP of 7.63, 29 rotatable bonds, 7 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[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]ethoxy]ethyl]-2-[methyl-[2-oxo-2-[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]ethyl]amino]acetamide is sourced from PubChem (CID 167541103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).