(N-methyl-4-phenyldiazenylanilino)methyl N-[[4-[(Z)-1-(dimethylamino)ethylideneamino]-1-[4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-(hydroxymethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidin-3-yl]methyl]carbamate

C39H53N12O6P — CID 59882409

IUPAC(N-methyl-4-phenyldiazenylanilino)methyl N-[[4-[(Z)-1-(dimethylamino)ethylideneamino]-1-[4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-(hydroxymethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidin-3-yl]methyl]carbamate
SMILES[C-]#[N+]CCOP(OC1CC(n2nc(CNC(=O)OCN(C)c3ccc(/N=N/c4ccccc4)cc3)c3c(/N=C(/C)N(C)C)ncnc32)OC1CO)N(C(C)C)C(C)C
InChIInChI=1S/C39H53N12O6P/c1-26(2)51(27(3)4)58(55-20-19-40-6)57-33-21-35(56-34(33)23-52)50-38-36(37(42-24-43-38)44-28(5)48(7)8)32(47-50)22-41-39(53)54-25-49(9)31-17-15-30(16-18-31)46-45-29-13-11-10-12-14-29/h10-18,24,26-27,33-35,52H,19-23,25H2,1-5,7-9H3,(H,41,53)/b44-28-,46-45+
InChIKeyGXIDQXWOJLDLMX-UZHAANJUSA-N
MW816.90 g/mol
LogP7.12
Rot. Bonds18

About (N-methyl-4-phenyldiazenylanilino)methyl N-[[4-[(Z)-1-(dimethylamino)ethylideneamino]-1-[4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-(hydroxymethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidin-3-yl]methyl]carbamate

(N-methyl-4-phenyldiazenylanilino)methyl N-[[4-[(Z)-1-(dimethylamino)ethylideneamino]-1-[4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-(hydroxymethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidin-3-yl]methyl]carbamate (PubChem CID 59882409) has the molecular formula C39H53N12O6P and a molecular weight of 816.90 g/mol. Its IUPAC name is (N-methyl-4-phenyldiazenylanilino)methyl N-[[4-[(Z)-1-(dimethylamino)ethylideneamino]-1-[4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-(hydroxymethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidin-3-yl]methyl]carbamate.

Molecular Properties

Compound Name(N-methyl-4-phenyldiazenylanilino)methyl N-[[4-[(Z)-1-(dimethylamino)ethylideneamino]-1-[4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-(hydroxymethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidin-3-yl]methyl]carbamate
PubChem CID59882409
Molecular FormulaC39H53N12O6P
Molecular Weight816.90 g/mol
Exact Mass816.39
IUPAC Name(N-methyl-4-phenyldiazenylanilino)methyl N-[[4-[(Z)-1-(dimethylamino)ethylideneamino]-1-[4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-(hydroxymethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidin-3-yl]methyl]carbamate
SMILES[C-]#[N+]CCOP(OC1CC(n2nc(CNC(=O)OCN(C)c3ccc(/N=N/c4ccccc4)cc3)c3c(/N=C(/C)N(C)C)ncnc32)OC1CO)N(C(C)C)C(C)C
InChIInChI=1S/C39H53N12O6P/c1-26(2)51(27(3)4)58(55-20-19-40-6)57-33-21-35(56-34(33)23-52)50-38-36(37(42-24-43-38)44-28(5)48(7)8)32(47-50)22-41-39(53)54-25-49(9)31-17-15-30(16-18-31)46-45-29-13-11-10-12-14-29/h10-18,24,26-27,33-35,52H,19-23,25H2,1-5,7-9H3,(H,41,53)/b44-28-,46-45+
InChIKeyGXIDQXWOJLDLMX-UZHAANJUSA-N
XLogP7.12
TPSA181.01 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500816.90
LogP ≤ 57.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (N-methyl-4-phenyldiazenylanilino)methyl N-[[4-[(Z)-1-(dimethylamino)ethylideneamino]-1-[4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-(hydroxymethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidin-3-yl]methyl]carbamate?
The IUPAC name of (N-methyl-4-phenyldiazenylanilino)methyl N-[[4-[(Z)-1-(dimethylamino)ethylideneamino]-1-[4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-(hydroxymethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidin-3-yl]methyl]carbamate (CID 59882409) is (N-methyl-4-phenyldiazenylanilino)methyl N-[[4-[(Z)-1-(dimethylamino)ethylideneamino]-1-[4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-(hydroxymethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidin-3-yl]methyl]carbamate.
What is the SMILES notation for (N-methyl-4-phenyldiazenylanilino)methyl N-[[4-[(Z)-1-(dimethylamino)ethylideneamino]-1-[4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-(hydroxymethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidin-3-yl]methyl]carbamate?
The canonical SMILES for (N-methyl-4-phenyldiazenylanilino)methyl N-[[4-[(Z)-1-(dimethylamino)ethylideneamino]-1-[4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-(hydroxymethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidin-3-yl]methyl]carbamate is [C-]#[N+]CCOP(OC1CC(n2nc(CNC(=O)OCN(C)c3ccc(/N=N/c4ccccc4)cc3)c3c(/N=C(/C)N(C)C)ncnc32)OC1CO)N(C(C)C)C(C)C.
What is the InChIKey of (N-methyl-4-phenyldiazenylanilino)methyl N-[[4-[(Z)-1-(dimethylamino)ethylideneamino]-1-[4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-(hydroxymethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidin-3-yl]methyl]carbamate?
The InChIKey is GXIDQXWOJLDLMX-UZHAANJUSA-N. The full InChI is InChI=1S/C39H53N12O6P/c1-26(2)51(27(3)4)58(55-20-19-40-6)57-33-21-35(56-34(33)23-52)50-38-36(37(42-24-43-38)44-28(5)48(7)8)32(47-50)22-41-39(53)54-25-49(9)31-17-15-30(16-18-31)46-45-29-13-11-10-12-14-29/h10-18,24,26-27,33-35,52H,19-23,25H2,1-5,7-9H3,(H,41,53)/b44-28-,46-45+.
What are the key properties of (N-methyl-4-phenyldiazenylanilino)methyl N-[[4-[(Z)-1-(dimethylamino)ethylideneamino]-1-[4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-(hydroxymethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidin-3-yl]methyl]carbamate?
(N-methyl-4-phenyldiazenylanilino)methyl N-[[4-[(Z)-1-(dimethylamino)ethylideneamino]-1-[4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-(hydroxymethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidin-3-yl]methyl]carbamate has a molecular weight of 816.90 g/mol, XLogP of 7.12, 18 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (N-methyl-4-phenyldiazenylanilino)methyl N-[[4-[(Z)-1-(dimethylamino)ethylideneamino]-1-[4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-(hydroxymethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidin-3-yl]methyl]carbamate is sourced from PubChem (CID 59882409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).