N-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-3-[2-[2-[2-[4-[[4-[5-[3-[3-[(1S,2R,4S)-4-[(2R)-2-[(1R,9S,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]propanamide

C95H129N19O17 — CID 156664514

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-[4-[[4-[5-[3-[3-[(1S,2R,4S)-4-[(2R)-2-[(1R,9S,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]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-[4-[[4-[5-[3-[3-[(1S,2R,4S)-4-[(2R)-2-[(1R,9S,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]propanamide (PubChem CID 156664514) has the molecular formula C95H129N19O17 and a molecular weight of 1809.19 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-[4-[[4-[5-[3-[3-[(1S,2R,4S)-4-[(2R)-2-[(1R,9S,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]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-[4-[[4-[5-[3-[3-[(1S,2R,4S)-4-[(2R)-2-[(1R,9S,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]propanamide
• PubChem CID: 156664514
• Molecular Formula: C95H129N19O17
• Molecular Weight: 1809.19 g/mol
• Exact Mass: 1807.98
• 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-[4-[[4-[5-[3-[3-[(1S,2R,4S)-4-[(2R)-2-[(1R,9S,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]propanamide
• SMILES: CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)OC([C@H](C)C[C@@H]2CC[C@H](n3nncc3-c3cccc(-c4cnc(N5CCN(Cc6cn(CCOCCOCCOCCC(=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/C95H129N19O17/c1-59-19-12-11-13-20-60(2)79(123-8)51-72-27-24-65(7)95(122,131-72)88(119)91(120)112-32-16-14-23-75(112)92(121)129-80(52-77(115)61(3)46-64(6)86(118)87(125-10)85(117)63(5)45-59)62(4)47-66-25-28-74(81(48-66)124-9)114-76(55-103-107-114)68-22-18-21-67(49-68)70-53-99-94(100-54-70)110-36-34-109(35-37-110)56-71-57-111(108-105-71)38-40-127-42-44-128-43-41-126-39-30-82(116)98-31-15-17-33-113-90-83(89(96)101-58-102-90)84(106-113)69-26-29-78-73(50-69)104-93(97)130-78/h11-13,18-22,26,29,46,49-50,53-55,57-59,61-63,65-66,72,74-75,79-81,86-87,118,122H,14-17,23-25,27-28,30-45,47-48,51-52,56H2,1-10H3,(H2,97,104)(H,98,116)(H2,96,101,102)/b13-11-,19-12-,60-20-,64-46-/t59-,61-,62-,63-,65-,66+,72+,74+,75+,79+,80?,81-,86-,87+,95-/m1/s1
• InChIKey: BWSMFLKXJVXIJQ-JJTBDFEUSA-N
• XLogP: 9.84
• TPSA: 447.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 34
• Rotatable Bonds: 30
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1809.19
LogP ≤ 5	9.84
H-Bond Donors ≤ 5	5
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-[4-[[4-[5-[3-[3-[(1S,2R,4S)-4-[(2R)-2-[(1R,9S,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]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-[4-[[4-[5-[3-[3-[(1S,2R,4S)-4-[(2R)-2-[(1R,9S,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]propanamide (CID 156664514) 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-[4-[[4-[5-[3-[3-[(1S,2R,4S)-4-[(2R)-2-[(1R,9S,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]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-[4-[[4-[5-[3-[3-[(1S,2R,4S)-4-[(2R)-2-[(1R,9S,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]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-[4-[[4-[5-[3-[3-[(1S,2R,4S)-4-[(2R)-2-[(1R,9S,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]propanamide is CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)OC([C@H](C)C[C@@H]2CC[C@H](n3nncc3-c3cccc(-c4cnc(N5CCN(Cc6cn(CCOCCOCCOCCC(=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-[4-[[4-[5-[3-[3-[(1S,2R,4S)-4-[(2R)-2-[(1R,9S,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]propanamide?

The InChIKey is BWSMFLKXJVXIJQ-JJTBDFEUSA-N. The full InChI is InChI=1S/C95H129N19O17/c1-59-19-12-11-13-20-60(2)79(123-8)51-72-27-24-65(7)95(122,131-72)88(119)91(120)112-32-16-14-23-75(112)92(121)129-80(52-77(115)61(3)46-64(6)86(118)87(125-10)85(117)63(5)45-59)62(4)47-66-25-28-74(81(48-66)124-9)114-76(55-103-107-114)68-22-18-21-67(49-68)70-53-99-94(100-54-70)110-36-34-109(35-37-110)56-71-57-111(108-105-71)38-40-127-42-44-128-43-41-126-39-30-82(116)98-31-15-17-33-113-90-83(89(96)101-58-102-90)84(106-113)69-26-29-78-73(50-69)104-93(97)130-78/h11-13,18-22,26,29,46,49-50,53-55,57-59,61-63,65-66,72,74-75,79-81,86-87,118,122H,14-17,23-25,27-28,30-45,47-48,51-52,56H2,1-10H3,(H2,97,104)(H,98,116)(H2,96,101,102)/b13-11-,19-12-,60-20-,64-46-/t59-,61-,62-,63-,65-,66+,72+,74+,75+,79+,80?,81-,86-,87+,95-/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-[4-[[4-[5-[3-[3-[(1S,2R,4S)-4-[(2R)-2-[(1R,9S,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]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-[4-[[4-[5-[3-[3-[(1S,2R,4S)-4-[(2R)-2-[(1R,9S,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]propanamide has a molecular weight of 1809.19 g/mol, XLogP of 9.84, 30 rotatable bonds, 5 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-[4-[[4-[5-[3-[3-[(1S,2R,4S)-4-[(2R)-2-[(1R,9S,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]propanamide is sourced from PubChem (CID 156664514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).