N-[[4,5-difluoro-1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]-N-[(4-methoxyphenyl)methyl]-2-morpholin-4-yl-9-(oxan-2-yl)purin-6-amine

C38H40F2N8O4 — CID 146254110

IUPACN-[[4,5-difluoro-1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]-N-[(4-methoxyphenyl)methyl]-2-morpholin-4-yl-9-(oxan-2-yl)purin-6-amine
SMILESCOc1ccc(CN(Cc2nc3c(F)c(F)ccc3n2Cc2ccc(OC)cc2)c2nc(N3CCOCC3)nc3c2ncn3C2CCCCO2)cc1
InChIInChI=1S/C38H40F2N8O4/c1-49-27-10-6-25(7-11-27)21-46(23-31-42-34-30(15-14-29(39)33(34)40)47(31)22-26-8-12-28(50-2)13-9-26)36-35-37(44-38(43-36)45-16-19-51-20-17-45)48(24-41-35)32-5-3-4-18-52-32/h6-15,24,32H,3-5,16-23H2,1-2H3
InChIKeyNZNHUQMVEIRTOI-UHFFFAOYSA-N
MW710.79 g/mol
LogP6.26
Rot. Bonds11

About N-[[4,5-difluoro-1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]-N-[(4-methoxyphenyl)methyl]-2-morpholin-4-yl-9-(oxan-2-yl)purin-6-amine

N-[[4,5-difluoro-1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]-N-[(4-methoxyphenyl)methyl]-2-morpholin-4-yl-9-(oxan-2-yl)purin-6-amine (PubChem CID 146254110) has the molecular formula C38H40F2N8O4 and a molecular weight of 710.79 g/mol. Its IUPAC name is N-[[4,5-difluoro-1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]-N-[(4-methoxyphenyl)methyl]-2-morpholin-4-yl-9-(oxan-2-yl)purin-6-amine.

Molecular Properties

Compound NameN-[[4,5-difluoro-1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]-N-[(4-methoxyphenyl)methyl]-2-morpholin-4-yl-9-(oxan-2-yl)purin-6-amine
PubChem CID146254110
Molecular FormulaC38H40F2N8O4
Molecular Weight710.79 g/mol
Exact Mass710.31
IUPAC NameN-[[4,5-difluoro-1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]-N-[(4-methoxyphenyl)methyl]-2-morpholin-4-yl-9-(oxan-2-yl)purin-6-amine
SMILESCOc1ccc(CN(Cc2nc3c(F)c(F)ccc3n2Cc2ccc(OC)cc2)c2nc(N3CCOCC3)nc3c2ncn3C2CCCCO2)cc1
InChIInChI=1S/C38H40F2N8O4/c1-49-27-10-6-25(7-11-27)21-46(23-31-42-34-30(15-14-29(39)33(34)40)47(31)22-26-8-12-28(50-2)13-9-26)36-35-37(44-38(43-36)45-16-19-51-20-17-45)48(24-41-35)32-5-3-4-18-52-32/h6-15,24,32H,3-5,16-23H2,1-2H3
InChIKeyNZNHUQMVEIRTOI-UHFFFAOYSA-N
XLogP6.26
TPSA104.82 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500710.79
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze N-[[4,5-difluoro-1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]-N-[(4-methoxyphenyl)methyl]-2-morpholin-4-yl-9-(oxan-2-yl)purin-6-amine 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-[[4,5-difluoro-1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]-N-[(4-methoxyphenyl)methyl]-2-morpholin-4-yl-9-(oxan-2-yl)purin-6-amine?
The IUPAC name of N-[[4,5-difluoro-1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]-N-[(4-methoxyphenyl)methyl]-2-morpholin-4-yl-9-(oxan-2-yl)purin-6-amine (CID 146254110) is N-[[4,5-difluoro-1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]-N-[(4-methoxyphenyl)methyl]-2-morpholin-4-yl-9-(oxan-2-yl)purin-6-amine.
What is the SMILES notation for N-[[4,5-difluoro-1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]-N-[(4-methoxyphenyl)methyl]-2-morpholin-4-yl-9-(oxan-2-yl)purin-6-amine?
The canonical SMILES for N-[[4,5-difluoro-1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]-N-[(4-methoxyphenyl)methyl]-2-morpholin-4-yl-9-(oxan-2-yl)purin-6-amine is COc1ccc(CN(Cc2nc3c(F)c(F)ccc3n2Cc2ccc(OC)cc2)c2nc(N3CCOCC3)nc3c2ncn3C2CCCCO2)cc1.
What is the InChIKey of N-[[4,5-difluoro-1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]-N-[(4-methoxyphenyl)methyl]-2-morpholin-4-yl-9-(oxan-2-yl)purin-6-amine?
The InChIKey is NZNHUQMVEIRTOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40F2N8O4/c1-49-27-10-6-25(7-11-27)21-46(23-31-42-34-30(15-14-29(39)33(34)40)47(31)22-26-8-12-28(50-2)13-9-26)36-35-37(44-38(43-36)45-16-19-51-20-17-45)48(24-41-35)32-5-3-4-18-52-32/h6-15,24,32H,3-5,16-23H2,1-2H3.
What are the key properties of N-[[4,5-difluoro-1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]-N-[(4-methoxyphenyl)methyl]-2-morpholin-4-yl-9-(oxan-2-yl)purin-6-amine?
N-[[4,5-difluoro-1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]-N-[(4-methoxyphenyl)methyl]-2-morpholin-4-yl-9-(oxan-2-yl)purin-6-amine has a molecular weight of 710.79 g/mol, XLogP of 6.26, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4,5-difluoro-1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]-N-[(4-methoxyphenyl)methyl]-2-morpholin-4-yl-9-(oxan-2-yl)purin-6-amine is sourced from PubChem (CID 146254110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).