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-[[(1R,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]oxymethyl]phenyl]pyrimidin-2-yl]-2-(hydroxymethyl)piperazin-1-yl]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]propanamide

C95H132N16O19 — CID 156664336

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-[[(1R,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]oxymethyl]phenyl]pyrimidin-2-yl]-2-(hydroxymethyl)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-[[(1R,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]oxymethyl]phenyl]pyrimidin-2-yl]-2-(hydroxymethyl)piperazin-1-yl]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]propanamide (PubChem CID 156664336) has the molecular formula C95H132N16O19 and a molecular weight of 1802.19 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-[[(1R,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]oxymethyl]phenyl]pyrimidin-2-yl]-2-(hydroxymethyl)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-[[(1R,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]oxymethyl]phenyl]pyrimidin-2-yl]-2-(hydroxymethyl)piperazin-1-yl]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]propanamide
• PubChem CID: 156664336
• Molecular Formula: C95H132N16O19
• Molecular Weight: 1802.19 g/mol
• Exact Mass: 1800.99
• 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-[[(1R,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]oxymethyl]phenyl]pyrimidin-2-yl]-2-(hydroxymethyl)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](OCc3cccc(-c4cnc(N5CCN(Cc6cn(CCOCCOCCOCCC(=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/C95H132N16O19/c1-59-19-12-11-13-20-60(2)79(121-8)49-73-27-24-65(7)95(120,130-73)88(117)91(118)110-32-16-14-23-75(110)92(119)128-80(50-76(113)61(3)44-64(6)86(116)87(123-10)85(115)63(5)43-59)62(4)45-66-25-28-78(81(47-66)122-9)127-57-67-21-18-22-68(46-67)70-51-99-94(100-52-70)108-35-34-107(72(55-108)56-112)53-71-54-109(106-104-71)36-38-125-40-42-126-41-39-124-37-30-82(114)98-31-15-17-33-111-90-83(89(96)101-58-102-90)84(105-111)69-26-29-77-74(48-69)103-93(97)129-77/h11-13,18-22,26,29,44,46,48,51-52,54,58-59,61-63,65-66,72-73,75,78-81,86-87,112,116,120H,14-17,23-25,27-28,30-43,45,47,49-50,53,55-57H2,1-10H3,(H2,97,103)(H,98,114)(H2,96,101,102)/b13-11-,19-12-,60-20-,64-44-/t59-,61-,62-,63-,65-,66+,72?,73+,75+,78-,79+,80?,81-,86-,87+,95-/m1/s1
• InChIKey: WSYUKRXNAXAIIA-YKWDXKIYSA-N
• XLogP: 9.29
• TPSA: 446.09 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 33
• Rotatable Bonds: 32
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1802.19
LogP ≤ 5	9.29
H-Bond Donors ≤ 5	6
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-[4-[[4-[5-[3-[[(1R,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]oxymethyl]phenyl]pyrimidin-2-yl]-2-(hydroxymethyl)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-[[(1R,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]oxymethyl]phenyl]pyrimidin-2-yl]-2-(hydroxymethyl)piperazin-1-yl]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]propanamide (CID 156664336) 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-[[(1R,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]oxymethyl]phenyl]pyrimidin-2-yl]-2-(hydroxymethyl)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-[[(1R,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]oxymethyl]phenyl]pyrimidin-2-yl]-2-(hydroxymethyl)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-[[(1R,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]oxymethyl]phenyl]pyrimidin-2-yl]-2-(hydroxymethyl)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](OCc3cccc(-c4cnc(N5CCN(Cc6cn(CCOCCOCCOCCC(=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-[4-[[4-[5-[3-[[(1R,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]oxymethyl]phenyl]pyrimidin-2-yl]-2-(hydroxymethyl)piperazin-1-yl]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]propanamide?

The InChIKey is WSYUKRXNAXAIIA-YKWDXKIYSA-N. The full InChI is InChI=1S/C95H132N16O19/c1-59-19-12-11-13-20-60(2)79(121-8)49-73-27-24-65(7)95(120,130-73)88(117)91(118)110-32-16-14-23-75(110)92(119)128-80(50-76(113)61(3)44-64(6)86(116)87(123-10)85(115)63(5)43-59)62(4)45-66-25-28-78(81(47-66)122-9)127-57-67-21-18-22-68(46-67)70-51-99-94(100-52-70)108-35-34-107(72(55-108)56-112)53-71-54-109(106-104-71)36-38-125-40-42-126-41-39-124-37-30-82(114)98-31-15-17-33-111-90-83(89(96)101-58-102-90)84(105-111)69-26-29-77-74(48-69)103-93(97)129-77/h11-13,18-22,26,29,44,46,48,51-52,54,58-59,61-63,65-66,72-73,75,78-81,86-87,112,116,120H,14-17,23-25,27-28,30-43,45,47,49-50,53,55-57H2,1-10H3,(H2,97,103)(H,98,114)(H2,96,101,102)/b13-11-,19-12-,60-20-,64-44-/t59-,61-,62-,63-,65-,66+,72?,73+,75+,78-,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-[[(1R,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]oxymethyl]phenyl]pyrimidin-2-yl]-2-(hydroxymethyl)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-[[(1R,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]oxymethyl]phenyl]pyrimidin-2-yl]-2-(hydroxymethyl)piperazin-1-yl]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]propanamide has a molecular weight of 1802.19 g/mol, XLogP of 9.29, 32 rotatable bonds, 6 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-[4-[[4-[5-[3-[[(1R,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]oxymethyl]phenyl]pyrimidin-2-yl]-2-(hydroxymethyl)piperazin-1-yl]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]propanamide is sourced from PubChem (CID 156664336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).