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-[5-[[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]piperazin-1-yl]methyl]-1,2-dihydrotriazol-3-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanamide

C96H136N16O19 — CID 156664456

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-[5-[[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]piperazin-1-yl]methyl]-1,2-dihydrotriazol-3-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-[5-[[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]piperazin-1-yl]methyl]-1,2-dihydrotriazol-3-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanamide (PubChem CID 156664456) has the molecular formula C96H136N16O19 and a molecular weight of 1818.24 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-[5-[[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]piperazin-1-yl]methyl]-1,2-dihydrotriazol-3-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-[5-[[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]piperazin-1-yl]methyl]-1,2-dihydrotriazol-3-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanamide
• PubChem CID: 156664456
• Molecular Formula: C96H136N16O19
• Molecular Weight: 1818.24 g/mol
• Exact Mass: 1817.02
• 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-[5-[[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]piperazin-1-yl]methyl]-1,2-dihydrotriazol-3-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(CC6=CN(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/C96H136N16O19/c1-61-19-12-11-13-20-62(2)80(121-8)53-74-27-24-67(7)96(120,131-74)89(117)92(118)111-32-16-14-23-76(111)93(119)129-81(54-77(113)63(3)48-66(6)87(116)88(123-10)86(115)65(5)47-61)64(4)49-68-25-28-79(82(51-68)122-9)128-59-69-21-18-22-70(50-69)72-55-100-95(101-56-72)109-36-34-108(35-37-109)57-73-58-110(107-105-73)38-40-125-42-44-127-46-45-126-43-41-124-39-30-83(114)99-31-15-17-33-112-91-84(90(97)102-60-103-91)85(106-112)71-26-29-78-75(52-71)104-94(98)130-78/h11-13,18-22,26,29,48,50,52,55-56,58,60-61,63-65,67-68,74,76,79-82,87-88,105,107,116,120H,14-17,23-25,27-28,30-47,49,51,53-54,57,59H2,1-10H3,(H2,98,104)(H,99,114)(H2,97,102,103)/b13-11-,19-12-,62-20-,66-48-/t61-,63-,64-,65-,67-,68+,74+,76+,79-,80+,81+,82-,87-,88+,96-/m1/s1
• InChIKey: VZFDSLPTWFFZDF-AXBJRXSJSA-N
• XLogP: 9.32
• TPSA: 431.68 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 33
• Rotatable Bonds: 34
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1818.24
LogP ≤ 5	9.32
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	33

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-[5-[[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]piperazin-1-yl]methyl]-1,2-dihydrotriazol-3-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-[5-[[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]piperazin-1-yl]methyl]-1,2-dihydrotriazol-3-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanamide (CID 156664456) 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-[5-[[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]piperazin-1-yl]methyl]-1,2-dihydrotriazol-3-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-[5-[[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]piperazin-1-yl]methyl]-1,2-dihydrotriazol-3-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-[5-[[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]piperazin-1-yl]methyl]-1,2-dihydrotriazol-3-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(CC6=CN(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-[5-[[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]piperazin-1-yl]methyl]-1,2-dihydrotriazol-3-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanamide?

The InChIKey is VZFDSLPTWFFZDF-AXBJRXSJSA-N. The full InChI is InChI=1S/C96H136N16O19/c1-61-19-12-11-13-20-62(2)80(121-8)53-74-27-24-67(7)96(120,131-74)89(117)92(118)111-32-16-14-23-76(111)93(119)129-81(54-77(113)63(3)48-66(6)87(116)88(123-10)86(115)65(5)47-61)64(4)49-68-25-28-79(82(51-68)122-9)128-59-69-21-18-22-70(50-69)72-55-100-95(101-56-72)109-36-34-108(35-37-109)57-73-58-110(107-105-73)38-40-125-42-44-127-46-45-126-43-41-124-39-30-83(114)99-31-15-17-33-112-91-84(90(97)102-60-103-91)85(106-112)71-26-29-78-75(52-71)104-94(98)130-78/h11-13,18-22,26,29,48,50,52,55-56,58,60-61,63-65,67-68,74,76,79-82,87-88,105,107,116,120H,14-17,23-25,27-28,30-47,49,51,53-54,57,59H2,1-10H3,(H2,98,104)(H,99,114)(H2,97,102,103)/b13-11-,19-12-,62-20-,66-48-/t61-,63-,64-,65-,67-,68+,74+,76+,79-,80+,81+,82-,87-,88+,96-/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-[5-[[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]piperazin-1-yl]methyl]-1,2-dihydrotriazol-3-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-[5-[[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]piperazin-1-yl]methyl]-1,2-dihydrotriazol-3-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanamide has a molecular weight of 1818.24 g/mol, XLogP of 9.32, 34 rotatable bonds, 7 hydrogen bond donors, and 33 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-[5-[[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]piperazin-1-yl]methyl]-1,2-dihydrotriazol-3-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanamide is sourced from PubChem (CID 156664456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).