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-[2-[2-[2-[2-[4-[2-[(1R,2R,4S)-4-[(2S)-2-[(1R,9S,12S,15S,16E,18S,19S,22R,24S,25E,27E,29E,31S,33S,36R)-1,18-dihydroxy-19,31-dimethoxy-15,17,22,24,30,36-hexamethyl-2,3,10,14,20-pentaoxo-11,37-dioxa-4-azatricyclo[31.3.1.04,9]heptatriaconta-16,25,27,29-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxyethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide

C92H140N12O24 — CID 135395148

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-[2-[2-[2-[2-[4-[2-[(1R,2R,4S)-4-[(2S)-2-[(1R,9S,12S,15S,16E,18S,19S,22R,24S,25E,27E,29E,31S,33S,36R)-1,18-dihydroxy-19,31-dimethoxy-15,17,22,24,30,36-hexamethyl-2,3,10,14,20-pentaoxo-11,37-dioxa-4-azatricyclo[31.3.1.04,9]heptatriaconta-16,25,27,29-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxyethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]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-[2-[2-[2-[2-[4-[2-[(1R,2R,4S)-4-[(2S)-2-[(1R,9S,12S,15S,16E,18S,19S,22R,24S,25E,27E,29E,31S,33S,36R)-1,18-dihydroxy-19,31-dimethoxy-15,17,22,24,30,36-hexamethyl-2,3,10,14,20-pentaoxo-11,37-dioxa-4-azatricyclo[31.3.1.04,9]heptatriaconta-16,25,27,29-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxyethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide (PubChem CID 135395148) has the molecular formula C92H140N12O24 and a molecular weight of 1798.19 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-[2-[2-[2-[2-[2-[4-[2-[(1R,2R,4S)-4-[(2S)-2-[(1R,9S,12S,15S,16E,18S,19S,22R,24S,25E,27E,29E,31S,33S,36R)-1,18-dihydroxy-19,31-dimethoxy-15,17,22,24,30,36-hexamethyl-2,3,10,14,20-pentaoxo-11,37-dioxa-4-azatricyclo[31.3.1.04,9]heptatriaconta-16,25,27,29-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxyethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]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-[2-[2-[2-[2-[4-[2-[(1R,2R,4S)-4-[(2S)-2-[(1R,9S,12S,15S,16E,18S,19S,22R,24S,25E,27E,29E,31S,33S,36R)-1,18-dihydroxy-19,31-dimethoxy-15,17,22,24,30,36-hexamethyl-2,3,10,14,20-pentaoxo-11,37-dioxa-4-azatricyclo[31.3.1.04,9]heptatriaconta-16,25,27,29-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxyethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide
• PubChem CID: 135395148
• Molecular Formula: C92H140N12O24
• Molecular Weight: 1798.19 g/mol
• Exact Mass: 1797.01
• 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-[2-[2-[2-[2-[4-[2-[(1R,2R,4S)-4-[(2S)-2-[(1R,9S,12S,15S,16E,18S,19S,22R,24S,25E,27E,29E,31S,33S,36R)-1,18-dihydroxy-19,31-dimethoxy-15,17,22,24,30,36-hexamethyl-2,3,10,14,20-pentaoxo-11,37-dioxa-4-azatricyclo[31.3.1.04,9]heptatriaconta-16,25,27,29-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxyethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]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](OCCOCc3cn(CCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCCn4nc(-c5ccc6oc(N)nc6c5)c5c(N)ncnc54)nn3)[C@H](OC)C2)CC(=O)[C@@H](C)/C=C(/C)[C@H](O)[C@H](OC)C(=O)C[C@H](C)C[C@H](C)/C=C\C=C/C=C\1C
• InChI: InChI=1S/C92H140N12O24/c1-61-18-12-11-13-19-63(3)78(113-8)56-71-24-21-67(7)92(112,128-71)86(109)89(110)103-29-16-14-20-73(103)90(111)126-79(57-74(105)64(4)52-66(6)84(108)85(115-10)75(106)51-62(2)50-61)65(5)53-68-22-25-77(80(54-68)114-9)125-49-48-124-59-70-58-102(101-99-70)31-33-117-35-37-119-39-41-121-43-45-123-47-46-122-44-42-120-40-38-118-36-34-116-32-27-81(107)95-28-15-17-30-104-88-82(87(93)96-60-97-88)83(100-104)69-23-26-76-72(55-69)98-91(94)127-76/h11-13,18-19,23,26,52,55,58,60-62,64-65,67-68,71,73,77-80,84-85,108,112H,14-17,20-22,24-25,27-51,53-54,56-57,59H2,1-10H3,(H2,94,98)(H,95,107)(H2,93,96,97)/b13-11-,18-12-,63-19-,66-52-/t61-,62-,64+,65+,67-,68+,71+,73+,77-,78+,79+,80-,84+,85-,92-/m1/s1
• InChIKey: RVOJCYCJFIFAKS-LIALDIMLSA-N
• XLogP: 8.64
• TPSA: 448.98 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 34
• Rotatable Bonds: 45
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1798.19
LogP ≤ 5	8.64
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-[2-[2-[2-[2-[2-[4-[2-[(1R,2R,4S)-4-[(2S)-2-[(1R,9S,12S,15S,16E,18S,19S,22R,24S,25E,27E,29E,31S,33S,36R)-1,18-dihydroxy-19,31-dimethoxy-15,17,22,24,30,36-hexamethyl-2,3,10,14,20-pentaoxo-11,37-dioxa-4-azatricyclo[31.3.1.04,9]heptatriaconta-16,25,27,29-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxyethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]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-[2-[2-[2-[2-[4-[2-[(1R,2R,4S)-4-[(2S)-2-[(1R,9S,12S,15S,16E,18S,19S,22R,24S,25E,27E,29E,31S,33S,36R)-1,18-dihydroxy-19,31-dimethoxy-15,17,22,24,30,36-hexamethyl-2,3,10,14,20-pentaoxo-11,37-dioxa-4-azatricyclo[31.3.1.04,9]heptatriaconta-16,25,27,29-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxyethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide (CID 135395148) 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-[2-[2-[2-[2-[4-[2-[(1R,2R,4S)-4-[(2S)-2-[(1R,9S,12S,15S,16E,18S,19S,22R,24S,25E,27E,29E,31S,33S,36R)-1,18-dihydroxy-19,31-dimethoxy-15,17,22,24,30,36-hexamethyl-2,3,10,14,20-pentaoxo-11,37-dioxa-4-azatricyclo[31.3.1.04,9]heptatriaconta-16,25,27,29-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxyethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]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-[2-[2-[2-[2-[4-[2-[(1R,2R,4S)-4-[(2S)-2-[(1R,9S,12S,15S,16E,18S,19S,22R,24S,25E,27E,29E,31S,33S,36R)-1,18-dihydroxy-19,31-dimethoxy-15,17,22,24,30,36-hexamethyl-2,3,10,14,20-pentaoxo-11,37-dioxa-4-azatricyclo[31.3.1.04,9]heptatriaconta-16,25,27,29-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxyethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]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-[2-[2-[2-[2-[4-[2-[(1R,2R,4S)-4-[(2S)-2-[(1R,9S,12S,15S,16E,18S,19S,22R,24S,25E,27E,29E,31S,33S,36R)-1,18-dihydroxy-19,31-dimethoxy-15,17,22,24,30,36-hexamethyl-2,3,10,14,20-pentaoxo-11,37-dioxa-4-azatricyclo[31.3.1.04,9]heptatriaconta-16,25,27,29-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxyethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]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](OCCOCc3cn(CCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCCn4nc(-c5ccc6oc(N)nc6c5)c5c(N)ncnc54)nn3)[C@H](OC)C2)CC(=O)[C@@H](C)/C=C(/C)[C@H](O)[C@H](OC)C(=O)C[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-[2-[2-[2-[2-[4-[2-[(1R,2R,4S)-4-[(2S)-2-[(1R,9S,12S,15S,16E,18S,19S,22R,24S,25E,27E,29E,31S,33S,36R)-1,18-dihydroxy-19,31-dimethoxy-15,17,22,24,30,36-hexamethyl-2,3,10,14,20-pentaoxo-11,37-dioxa-4-azatricyclo[31.3.1.04,9]heptatriaconta-16,25,27,29-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxyethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide?

The InChIKey is RVOJCYCJFIFAKS-LIALDIMLSA-N. The full InChI is InChI=1S/C92H140N12O24/c1-61-18-12-11-13-19-63(3)78(113-8)56-71-24-21-67(7)92(112,128-71)86(109)89(110)103-29-16-14-20-73(103)90(111)126-79(57-74(105)64(4)52-66(6)84(108)85(115-10)75(106)51-62(2)50-61)65(5)53-68-22-25-77(80(54-68)114-9)125-49-48-124-59-70-58-102(101-99-70)31-33-117-35-37-119-39-41-121-43-45-123-47-46-122-44-42-120-40-38-118-36-34-116-32-27-81(107)95-28-15-17-30-104-88-82(87(93)96-60-97-88)83(100-104)69-23-26-76-72(55-69)98-91(94)127-76/h11-13,18-19,23,26,52,55,58,60-62,64-65,67-68,71,73,77-80,84-85,108,112H,14-17,20-22,24-25,27-51,53-54,56-57,59H2,1-10H3,(H2,94,98)(H,95,107)(H2,93,96,97)/b13-11-,18-12-,63-19-,66-52-/t61-,62-,64+,65+,67-,68+,71+,73+,77-,78+,79+,80-,84+,85-,92-/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-[2-[2-[2-[2-[4-[2-[(1R,2R,4S)-4-[(2S)-2-[(1R,9S,12S,15S,16E,18S,19S,22R,24S,25E,27E,29E,31S,33S,36R)-1,18-dihydroxy-19,31-dimethoxy-15,17,22,24,30,36-hexamethyl-2,3,10,14,20-pentaoxo-11,37-dioxa-4-azatricyclo[31.3.1.04,9]heptatriaconta-16,25,27,29-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxyethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]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-[2-[2-[2-[2-[4-[2-[(1R,2R,4S)-4-[(2S)-2-[(1R,9S,12S,15S,16E,18S,19S,22R,24S,25E,27E,29E,31S,33S,36R)-1,18-dihydroxy-19,31-dimethoxy-15,17,22,24,30,36-hexamethyl-2,3,10,14,20-pentaoxo-11,37-dioxa-4-azatricyclo[31.3.1.04,9]heptatriaconta-16,25,27,29-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxyethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide has a molecular weight of 1798.19 g/mol, XLogP of 8.64, 45 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-[2-[2-[2-[2-[2-[4-[2-[(1R,2R,4S)-4-[(2S)-2-[(1R,9S,12S,15S,16E,18S,19S,22R,24S,25E,27E,29E,31S,33S,36R)-1,18-dihydroxy-19,31-dimethoxy-15,17,22,24,30,36-hexamethyl-2,3,10,14,20-pentaoxo-11,37-dioxa-4-azatricyclo[31.3.1.04,9]heptatriaconta-16,25,27,29-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxyethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide is sourced from PubChem (CID 135395148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).