N-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-5-[2-[2-[2-[4-[2-[4-[5-[3-[3-[(1S,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18,19-trihydroxy-30-methoxy-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]cyclohexyl]triazol-4-yl]phenyl]pyrimidin-2-yl]piperazin-1-yl]sulfonylethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]pentanamide

C97H133N19O19S — CID 163729408

About N-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-5-[2-[2-[2-[4-[2-[4-[5-[3-[3-[(1S,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18,19-trihydroxy-30-methoxy-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]cyclohexyl]triazol-4-yl]phenyl]pyrimidin-2-yl]piperazin-1-yl]sulfonylethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]pentanamide

N-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-5-[2-[2-[2-[4-[2-[4-[5-[3-[3-[(1S,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18,19-trihydroxy-30-methoxy-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]cyclohexyl]triazol-4-yl]phenyl]pyrimidin-2-yl]piperazin-1-yl]sulfonylethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]pentanamide (PubChem CID 163729408) has the molecular formula C97H133N19O19S and a molecular weight of 1901.31 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]-5-[2-[2-[2-[4-[2-[4-[5-[3-[3-[(1S,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18,19-trihydroxy-30-methoxy-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]cyclohexyl]triazol-4-yl]phenyl]pyrimidin-2-yl]piperazin-1-yl]sulfonylethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]pentanamide.

Molecular Properties

• Compound Name: N-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-5-[2-[2-[2-[4-[2-[4-[5-[3-[3-[(1S,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18,19-trihydroxy-30-methoxy-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]cyclohexyl]triazol-4-yl]phenyl]pyrimidin-2-yl]piperazin-1-yl]sulfonylethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]pentanamide
• PubChem CID: 163729408
• Molecular Formula: C97H133N19O19S
• Molecular Weight: 1901.31 g/mol
• Exact Mass: 1899.97
• IUPAC Name: N-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-5-[2-[2-[2-[4-[2-[4-[5-[3-[3-[(1S,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18,19-trihydroxy-30-methoxy-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]cyclohexyl]triazol-4-yl]phenyl]pyrimidin-2-yl]piperazin-1-yl]sulfonylethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]pentanamide
• 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](n3nncc3-c3cccc(-c4cnc(N5CCN(S(=O)(=O)CCc6cn(CCOCCOCCOCCCCC(=O)NCCCCn7nc(-c8ccc9oc(N)nc9c8)c8c(N)ncnc87)nn6)CC5)nc4)c3)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(/C)[C@@H](O)[C@@H](O)C(=O)[C@H](C)C[C@H](C)/C=C\C=C/C=C\1C
• InChI: InChI=1S/C97H133N19O19S/c1-61-20-11-10-12-21-62(2)81(128-8)54-74-29-26-67(7)97(125,135-74)90(122)93(123)114-34-16-13-24-77(114)94(124)133-82(55-79(117)63(3)49-66(6)88(120)89(121)87(119)65(5)48-61)64(4)50-68-27-30-76(83(51-68)129-9)116-78(58-105-109-116)70-23-19-22-69(52-70)72-56-101-96(102-57-72)111-36-38-113(39-37-111)136(126,127)47-32-73-59-112(110-107-73)40-42-131-44-46-132-45-43-130-41-18-14-25-84(118)100-33-15-17-35-115-92-85(91(98)103-60-104-92)86(108-115)71-28-31-80-75(53-71)106-95(99)134-80/h10-12,19-23,28,31,49,52-53,56-61,63-65,67-68,74,76-77,81-83,88-89,120-121,125H,13-18,24-27,29-30,32-48,50-51,54-55H2,1-9H3,(H2,99,106)(H,100,118)(H2,98,103,104)/b12-10-,20-11-,62-21-,66-49-/t61-,63-,64-,65-,67-,68+,74+,76+,77+,81+,82+,83-,88-,89+,97-/m1/s1
• InChIKey: KYHOSTRTAGOHNV-DSMFIKSOSA-N
• XLogP: 9.34
• TPSA: 492.48 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 35
• Rotatable Bonds: 33
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1901.31
LogP ≤ 5	9.34
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	35

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]-5-[2-[2-[2-[4-[2-[4-[5-[3-[3-[(1S,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18,19-trihydroxy-30-methoxy-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]cyclohexyl]triazol-4-yl]phenyl]pyrimidin-2-yl]piperazin-1-yl]sulfonylethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]pentanamide?

The IUPAC name of N-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-5-[2-[2-[2-[4-[2-[4-[5-[3-[3-[(1S,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18,19-trihydroxy-30-methoxy-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]cyclohexyl]triazol-4-yl]phenyl]pyrimidin-2-yl]piperazin-1-yl]sulfonylethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]pentanamide (CID 163729408) is N-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-5-[2-[2-[2-[4-[2-[4-[5-[3-[3-[(1S,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18,19-trihydroxy-30-methoxy-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]cyclohexyl]triazol-4-yl]phenyl]pyrimidin-2-yl]piperazin-1-yl]sulfonylethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]pentanamide.

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]-5-[2-[2-[2-[4-[2-[4-[5-[3-[3-[(1S,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18,19-trihydroxy-30-methoxy-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]cyclohexyl]triazol-4-yl]phenyl]pyrimidin-2-yl]piperazin-1-yl]sulfonylethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]pentanamide?

The canonical SMILES for N-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-5-[2-[2-[2-[4-[2-[4-[5-[3-[3-[(1S,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18,19-trihydroxy-30-methoxy-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]cyclohexyl]triazol-4-yl]phenyl]pyrimidin-2-yl]piperazin-1-yl]sulfonylethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]pentanamide 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](n3nncc3-c3cccc(-c4cnc(N5CCN(S(=O)(=O)CCc6cn(CCOCCOCCOCCCCC(=O)NCCCCn7nc(-c8ccc9oc(N)nc9c8)c8c(N)ncnc87)nn6)CC5)nc4)c3)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(/C)[C@@H](O)[C@@H](O)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]-5-[2-[2-[2-[4-[2-[4-[5-[3-[3-[(1S,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18,19-trihydroxy-30-methoxy-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]cyclohexyl]triazol-4-yl]phenyl]pyrimidin-2-yl]piperazin-1-yl]sulfonylethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]pentanamide?

The InChIKey is KYHOSTRTAGOHNV-DSMFIKSOSA-N. The full InChI is InChI=1S/C97H133N19O19S/c1-61-20-11-10-12-21-62(2)81(128-8)54-74-29-26-67(7)97(125,135-74)90(122)93(123)114-34-16-13-24-77(114)94(124)133-82(55-79(117)63(3)49-66(6)88(120)89(121)87(119)65(5)48-61)64(4)50-68-27-30-76(83(51-68)129-9)116-78(58-105-109-116)70-23-19-22-69(52-70)72-56-101-96(102-57-72)111-36-38-113(39-37-111)136(126,127)47-32-73-59-112(110-107-73)40-42-131-44-46-132-45-43-130-41-18-14-25-84(118)100-33-15-17-35-115-92-85(91(98)103-60-104-92)86(108-115)71-28-31-80-75(53-71)106-95(99)134-80/h10-12,19-23,28,31,49,52-53,56-61,63-65,67-68,74,76-77,81-83,88-89,120-121,125H,13-18,24-27,29-30,32-48,50-51,54-55H2,1-9H3,(H2,99,106)(H,100,118)(H2,98,103,104)/b12-10-,20-11-,62-21-,66-49-/t61-,63-,64-,65-,67-,68+,74+,76+,77+,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]-5-[2-[2-[2-[4-[2-[4-[5-[3-[3-[(1S,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18,19-trihydroxy-30-methoxy-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]cyclohexyl]triazol-4-yl]phenyl]pyrimidin-2-yl]piperazin-1-yl]sulfonylethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]pentanamide?

N-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-5-[2-[2-[2-[4-[2-[4-[5-[3-[3-[(1S,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18,19-trihydroxy-30-methoxy-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]cyclohexyl]triazol-4-yl]phenyl]pyrimidin-2-yl]piperazin-1-yl]sulfonylethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]pentanamide has a molecular weight of 1901.31 g/mol, XLogP of 9.34, 33 rotatable bonds, 6 hydrogen bond donors, and 35 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]-5-[2-[2-[2-[4-[2-[4-[5-[3-[3-[(1S,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18,19-trihydroxy-30-methoxy-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]cyclohexyl]triazol-4-yl]phenyl]pyrimidin-2-yl]piperazin-1-yl]sulfonylethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]pentanamide is sourced from PubChem (CID 163729408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).