N-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-3-[2-[2-[2-[2-[4-[[4-[5-[3-[[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxymethyl]phenyl]pyrimidin-2-yl]-2-(hydroxymethyl)piperazin-1-yl]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanamide

C97H136N16O20 — CID 156664322

About N-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-3-[2-[2-[2-[2-[4-[[4-[5-[3-[[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxymethyl]phenyl]pyrimidin-2-yl]-2-(hydroxymethyl)piperazin-1-yl]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanamide

N-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-3-[2-[2-[2-[2-[4-[[4-[5-[3-[[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxymethyl]phenyl]pyrimidin-2-yl]-2-(hydroxymethyl)piperazin-1-yl]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanamide (PubChem CID 156664322) has the molecular formula C97H136N16O20 and a molecular weight of 1846.25 g/mol. Its IUPAC name is N-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-3-[2-[2-[2-[2-[4-[[4-[5-[3-[[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxymethyl]phenyl]pyrimidin-2-yl]-2-(hydroxymethyl)piperazin-1-yl]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanamide.

Molecular Properties

• Compound Name: N-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-3-[2-[2-[2-[2-[4-[[4-[5-[3-[[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxymethyl]phenyl]pyrimidin-2-yl]-2-(hydroxymethyl)piperazin-1-yl]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanamide
• PubChem CID: 156664322
• Molecular Formula: C97H136N16O20
• Molecular Weight: 1846.25 g/mol
• Exact Mass: 1845.01
• IUPAC Name: N-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-3-[2-[2-[2-[2-[4-[[4-[5-[3-[[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxymethyl]phenyl]pyrimidin-2-yl]-2-(hydroxymethyl)piperazin-1-yl]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanamide
• 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](OCc3cccc(-c4cnc(N5CCN(Cc6cn(CCOCCOCCOCCOCCC(=O)NCCCCn7nc(-c8ccc9oc(N)nc9c8)c8c(N)ncnc87)nn6)C(CO)C5)nc4)c3)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(/C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C\C=C/C=C\1C
• InChI: InChI=1S/C97H136N16O20/c1-61-19-12-11-13-20-62(2)81(123-8)51-75-27-24-67(7)97(122,133-75)90(119)93(120)112-32-16-14-23-77(112)94(121)131-82(52-78(115)63(3)46-66(6)88(118)89(125-10)87(117)65(5)45-61)64(4)47-68-25-28-80(83(49-68)124-9)130-59-69-21-18-22-70(48-69)72-53-101-96(102-54-72)110-35-34-109(74(57-110)58-114)55-73-56-111(108-106-73)36-38-127-40-42-129-44-43-128-41-39-126-37-30-84(116)100-31-15-17-33-113-92-85(91(98)103-60-104-92)86(107-113)71-26-29-79-76(50-71)105-95(99)132-79/h11-13,18-22,26,29,46,48,50,53-54,56,60-61,63-65,67-68,74-75,77,80-83,88-89,114,118,122H,14-17,23-25,27-28,30-45,47,49,51-52,55,57-59H2,1-10H3,(H2,99,105)(H,100,116)(H2,98,103,104)/b13-11-,19-12-,62-20-,66-46-/t61-,63-,64-,65-,67-,68+,74?,75+,77+,80-,81+,82+,83-,88-,89+,97-/m1/s1
• InChIKey: KRWMPQRXRKIPPK-QLCWMTNDSA-N
• XLogP: 9.30
• TPSA: 455.32 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 34
• Rotatable Bonds: 35
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1846.25
LogP ≤ 5	9.30
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-3-[2-[2-[2-[2-[4-[[4-[5-[3-[[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxymethyl]phenyl]pyrimidin-2-yl]-2-(hydroxymethyl)piperazin-1-yl]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanamide?

The IUPAC name of N-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-3-[2-[2-[2-[2-[4-[[4-[5-[3-[[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxymethyl]phenyl]pyrimidin-2-yl]-2-(hydroxymethyl)piperazin-1-yl]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanamide (CID 156664322) is N-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-3-[2-[2-[2-[2-[4-[[4-[5-[3-[[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxymethyl]phenyl]pyrimidin-2-yl]-2-(hydroxymethyl)piperazin-1-yl]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanamide.

What is the SMILES notation for N-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-3-[2-[2-[2-[2-[4-[[4-[5-[3-[[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxymethyl]phenyl]pyrimidin-2-yl]-2-(hydroxymethyl)piperazin-1-yl]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanamide?

The canonical SMILES for N-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-3-[2-[2-[2-[2-[4-[[4-[5-[3-[[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxymethyl]phenyl]pyrimidin-2-yl]-2-(hydroxymethyl)piperazin-1-yl]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanamide 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](OCc3cccc(-c4cnc(N5CCN(Cc6cn(CCOCCOCCOCCOCCC(=O)NCCCCn7nc(-c8ccc9oc(N)nc9c8)c8c(N)ncnc87)nn6)C(CO)C5)nc4)c3)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(/C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C\C=C/C=C\1C.

What is the InChIKey of N-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-3-[2-[2-[2-[2-[4-[[4-[5-[3-[[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxymethyl]phenyl]pyrimidin-2-yl]-2-(hydroxymethyl)piperazin-1-yl]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanamide?

The InChIKey is KRWMPQRXRKIPPK-QLCWMTNDSA-N. The full InChI is InChI=1S/C97H136N16O20/c1-61-19-12-11-13-20-62(2)81(123-8)51-75-27-24-67(7)97(122,133-75)90(119)93(120)112-32-16-14-23-77(112)94(121)131-82(52-78(115)63(3)46-66(6)88(118)89(125-10)87(117)65(5)45-61)64(4)47-68-25-28-80(83(49-68)124-9)130-59-69-21-18-22-70(48-69)72-53-101-96(102-54-72)110-35-34-109(74(57-110)58-114)55-73-56-111(108-106-73)36-38-127-40-42-129-44-43-128-41-39-126-37-30-84(116)100-31-15-17-33-113-92-85(91(98)103-60-104-92)86(107-113)71-26-29-79-76(50-71)105-95(99)132-79/h11-13,18-22,26,29,46,48,50,53-54,56,60-61,63-65,67-68,74-75,77,80-83,88-89,114,118,122H,14-17,23-25,27-28,30-45,47,49,51-52,55,57-59H2,1-10H3,(H2,99,105)(H,100,116)(H2,98,103,104)/b13-11-,19-12-,62-20-,66-46-/t61-,63-,64-,65-,67-,68+,74?,75+,77+,80-,81+,82+,83-,88-,89+,97-/m1/s1.

What are the key properties of N-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-3-[2-[2-[2-[2-[4-[[4-[5-[3-[[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxymethyl]phenyl]pyrimidin-2-yl]-2-(hydroxymethyl)piperazin-1-yl]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanamide?

N-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-3-[2-[2-[2-[2-[4-[[4-[5-[3-[[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxymethyl]phenyl]pyrimidin-2-yl]-2-(hydroxymethyl)piperazin-1-yl]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanamide has a molecular weight of 1846.25 g/mol, XLogP of 9.30, 35 rotatable bonds, 6 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-3-[2-[2-[2-[2-[4-[[4-[5-[3-[[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxymethyl]phenyl]pyrimidin-2-yl]-2-(hydroxymethyl)piperazin-1-yl]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanamide is sourced from PubChem (CID 156664322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).