N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-2-cyano-3',6'-bis(dimethylamino)-1-oxospiro[isoindole-3,9'-xanthene]-5-carboxamide

C39H34N10O4 — CID 139208899

IUPACN-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-2-cyano-3',6'-bis(dimethylamino)-1-oxospiro[isoindole-3,9'-xanthene]-5-carboxamide
SMILESCN(C)c1ccc2c(c1)Oc1cc(N(C)C)ccc1C21c2cc(C(=O)NCc3ccc(COc4nc(N)nc5nc[nH]c45)cc3)ccc2C(=O)N1C#N
InChIInChI=1S/C39H34N10O4/c1-47(2)25-10-13-28-31(16-25)53-32-17-26(48(3)4)11-14-29(32)39(28)30-15-24(9-12-27(30)37(51)49(39)20-40)35(50)42-18-22-5-7-23(8-6-22)19-52-36-33-34(44-21-43-33)45-38(41)46-36/h5-17,21H,18-19H2,1-4H3,(H,42,50)(H3,41,43,44,45,46)
InChIKeyRFOHJHMTAIZTHI-UHFFFAOYSA-N
MW706.77 g/mol
LogP4.91
Rot. Bonds8

About N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-2-cyano-3',6'-bis(dimethylamino)-1-oxospiro[isoindole-3,9'-xanthene]-5-carboxamide

N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-2-cyano-3',6'-bis(dimethylamino)-1-oxospiro[isoindole-3,9'-xanthene]-5-carboxamide (PubChem CID 139208899) has the molecular formula C39H34N10O4 and a molecular weight of 706.77 g/mol. Its IUPAC name is N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-2-cyano-3',6'-bis(dimethylamino)-1-oxospiro[isoindole-3,9'-xanthene]-5-carboxamide.

Molecular Properties

Compound NameN-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-2-cyano-3',6'-bis(dimethylamino)-1-oxospiro[isoindole-3,9'-xanthene]-5-carboxamide
PubChem CID139208899
Molecular FormulaC39H34N10O4
Molecular Weight706.77 g/mol
Exact Mass706.28
IUPAC NameN-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-2-cyano-3',6'-bis(dimethylamino)-1-oxospiro[isoindole-3,9'-xanthene]-5-carboxamide
SMILESCN(C)c1ccc2c(c1)Oc1cc(N(C)C)ccc1C21c2cc(C(=O)NCc3ccc(COc4nc(N)nc5nc[nH]c45)cc3)ccc2C(=O)N1C#N
InChIInChI=1S/C39H34N10O4/c1-47(2)25-10-13-28-31(16-25)53-32-17-26(48(3)4)11-14-29(32)39(28)30-15-24(9-12-27(30)37(51)49(39)20-40)35(50)42-18-22-5-7-23(8-6-22)19-52-36-33-34(44-21-43-33)45-38(41)46-36/h5-17,21H,18-19H2,1-4H3,(H,42,50)(H3,41,43,44,45,46)
InChIKeyRFOHJHMTAIZTHI-UHFFFAOYSA-N
XLogP4.91
TPSA178.62 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.77
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Analyze N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-2-cyano-3',6'-bis(dimethylamino)-1-oxospiro[isoindole-3,9'-xanthene]-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-2-cyano-3',6'-bis(dimethylamino)-1-oxospiro[isoindole-3,9'-xanthene]-5-carboxamide?
The IUPAC name of N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-2-cyano-3',6'-bis(dimethylamino)-1-oxospiro[isoindole-3,9'-xanthene]-5-carboxamide (CID 139208899) is N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-2-cyano-3',6'-bis(dimethylamino)-1-oxospiro[isoindole-3,9'-xanthene]-5-carboxamide.
What is the SMILES notation for N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-2-cyano-3',6'-bis(dimethylamino)-1-oxospiro[isoindole-3,9'-xanthene]-5-carboxamide?
The canonical SMILES for N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-2-cyano-3',6'-bis(dimethylamino)-1-oxospiro[isoindole-3,9'-xanthene]-5-carboxamide is CN(C)c1ccc2c(c1)Oc1cc(N(C)C)ccc1C21c2cc(C(=O)NCc3ccc(COc4nc(N)nc5nc[nH]c45)cc3)ccc2C(=O)N1C#N.
What is the InChIKey of N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-2-cyano-3',6'-bis(dimethylamino)-1-oxospiro[isoindole-3,9'-xanthene]-5-carboxamide?
The InChIKey is RFOHJHMTAIZTHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34N10O4/c1-47(2)25-10-13-28-31(16-25)53-32-17-26(48(3)4)11-14-29(32)39(28)30-15-24(9-12-27(30)37(51)49(39)20-40)35(50)42-18-22-5-7-23(8-6-22)19-52-36-33-34(44-21-43-33)45-38(41)46-36/h5-17,21H,18-19H2,1-4H3,(H,42,50)(H3,41,43,44,45,46).
What are the key properties of N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-2-cyano-3',6'-bis(dimethylamino)-1-oxospiro[isoindole-3,9'-xanthene]-5-carboxamide?
N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-2-cyano-3',6'-bis(dimethylamino)-1-oxospiro[isoindole-3,9'-xanthene]-5-carboxamide has a molecular weight of 706.77 g/mol, XLogP of 4.91, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-2-cyano-3',6'-bis(dimethylamino)-1-oxospiro[isoindole-3,9'-xanthene]-5-carboxamide is sourced from PubChem (CID 139208899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).