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-[3-[(1S,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]triazol-4-yl]phenyl]pyrimidin-2-yl]piperazin-1-yl]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanamide

C97H133N19O18 — CID 156664433

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-[3-[(1S,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]triazol-4-yl]phenyl]pyrimidin-2-yl]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-[3-[(1S,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]triazol-4-yl]phenyl]pyrimidin-2-yl]piperazin-1-yl]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanamide (PubChem CID 156664433) has the molecular formula C97H133N19O18 and a molecular weight of 1853.25 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-[3-[(1S,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]triazol-4-yl]phenyl]pyrimidin-2-yl]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-[3-[(1S,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]triazol-4-yl]phenyl]pyrimidin-2-yl]piperazin-1-yl]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanamide
• PubChem CID: 156664433
• Molecular Formula: C97H133N19O18
• Molecular Weight: 1853.25 g/mol
• Exact Mass: 1852.01
• 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-[3-[(1S,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]triazol-4-yl]phenyl]pyrimidin-2-yl]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](n3nncc3-c3cccc(-c4cnc(N5CCN(Cc6cn(CCOCCOCCOCCOCCC(=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](OC)C(=O)[C@H](C)C[C@H](C)/C=C\C=C/C=C\1C
• InChI: InChI=1S/C97H133N19O18/c1-61-19-12-11-13-20-62(2)81(125-8)53-74-27-24-67(7)97(124,134-74)90(121)93(122)114-32-16-14-23-77(114)94(123)132-82(54-79(117)63(3)48-66(6)88(120)89(127-10)87(119)65(5)47-61)64(4)49-68-25-28-76(83(50-68)126-9)116-78(57-105-109-116)70-22-18-21-69(51-70)72-55-101-96(102-56-72)112-36-34-111(35-37-112)58-73-59-113(110-107-73)38-40-129-42-44-131-46-45-130-43-41-128-39-30-84(118)100-31-15-17-33-115-92-85(91(98)103-60-104-92)86(108-115)71-26-29-80-75(52-71)106-95(99)133-80/h11-13,18-22,26,29,48,51-52,55-57,59-61,63-65,67-68,74,76-77,81-83,88-89,120,124H,14-17,23-25,27-28,30-47,49-50,53-54,58H2,1-10H3,(H2,99,106)(H,100,118)(H2,98,103,104)/b13-11-,19-12-,62-20-,66-48-/t61-,63-,64-,65-,67-,68+,74+,76+,77+,81+,82+,83-,88-,89+,97-/m1/s1
• InChIKey: OWZCHMRLEQOONC-VUYHFMIGSA-N
• XLogP: 9.86
• TPSA: 456.57 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 35
• Rotatable Bonds: 33
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1853.25
LogP ≤ 5	9.86
H-Bond Donors ≤ 5	5
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]-3-[2-[2-[2-[2-[4-[[4-[5-[3-[3-[(1S,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]triazol-4-yl]phenyl]pyrimidin-2-yl]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-[3-[(1S,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]triazol-4-yl]phenyl]pyrimidin-2-yl]piperazin-1-yl]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanamide (CID 156664433) 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-[3-[(1S,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]triazol-4-yl]phenyl]pyrimidin-2-yl]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-[3-[(1S,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]triazol-4-yl]phenyl]pyrimidin-2-yl]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-[3-[(1S,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]triazol-4-yl]phenyl]pyrimidin-2-yl]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](n3nncc3-c3cccc(-c4cnc(N5CCN(Cc6cn(CCOCCOCCOCCOCCC(=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](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-[3-[(1S,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]triazol-4-yl]phenyl]pyrimidin-2-yl]piperazin-1-yl]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanamide?

The InChIKey is OWZCHMRLEQOONC-VUYHFMIGSA-N. The full InChI is InChI=1S/C97H133N19O18/c1-61-19-12-11-13-20-62(2)81(125-8)53-74-27-24-67(7)97(124,134-74)90(121)93(122)114-32-16-14-23-77(114)94(123)132-82(54-79(117)63(3)48-66(6)88(120)89(127-10)87(119)65(5)47-61)64(4)49-68-25-28-76(83(50-68)126-9)116-78(57-105-109-116)70-22-18-21-69(51-70)72-55-101-96(102-56-72)112-36-34-111(35-37-112)58-73-59-113(110-107-73)38-40-129-42-44-131-46-45-130-43-41-128-39-30-84(118)100-31-15-17-33-115-92-85(91(98)103-60-104-92)86(108-115)71-26-29-80-75(52-71)106-95(99)133-80/h11-13,18-22,26,29,48,51-52,55-57,59-61,63-65,67-68,74,76-77,81-83,88-89,120,124H,14-17,23-25,27-28,30-47,49-50,53-54,58H2,1-10H3,(H2,99,106)(H,100,118)(H2,98,103,104)/b13-11-,19-12-,62-20-,66-48-/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]-3-[2-[2-[2-[2-[4-[[4-[5-[3-[3-[(1S,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]triazol-4-yl]phenyl]pyrimidin-2-yl]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-[3-[(1S,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]triazol-4-yl]phenyl]pyrimidin-2-yl]piperazin-1-yl]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanamide has a molecular weight of 1853.25 g/mol, XLogP of 9.86, 33 rotatable bonds, 5 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]-3-[2-[2-[2-[2-[4-[[4-[5-[3-[3-[(1S,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]triazol-4-yl]phenyl]pyrimidin-2-yl]piperazin-1-yl]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanamide is sourced from PubChem (CID 156664433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).