N-(1H-benzimidazol-2-ylmethyl)-2-(6-morpholin-4-yl-3-pyridinyl)-9-phenylpurin-6-amine

C28H25N9O — CID 117091536

IUPACN-(1H-benzimidazol-2-ylmethyl)-2-(6-morpholin-4-yl-3-pyridinyl)-9-phenylpurin-6-amine
SMILESc1ccc(-n2cnc3c(NCc4nc5ccccc5[nH]4)nc(-c4ccc(N5CCOCC5)nc4)nc32)cc1
InChIInChI=1S/C28H25N9O/c1-2-6-20(7-3-1)37-18-31-25-27(30-17-23-32-21-8-4-5-9-22(21)33-23)34-26(35-28(25)37)19-10-11-24(29-16-19)36-12-14-38-15-13-36/h1-11,16,18H,12-15,17H2,(H,32,33)(H,30,34,35)
InChIKeyCENPLKPEHMXGLB-UHFFFAOYSA-N
MW503.57 g/mol
LogP4.20
Rot. Bonds6

About N-(1H-benzimidazol-2-ylmethyl)-2-(6-morpholin-4-yl-3-pyridinyl)-9-phenylpurin-6-amine

N-(1H-benzimidazol-2-ylmethyl)-2-(6-morpholin-4-yl-3-pyridinyl)-9-phenylpurin-6-amine (PubChem CID 117091536) has the molecular formula C28H25N9O and a molecular weight of 503.57 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-ylmethyl)-2-(6-morpholin-4-yl-3-pyridinyl)-9-phenylpurin-6-amine.

Molecular Properties

Compound NameN-(1H-benzimidazol-2-ylmethyl)-2-(6-morpholin-4-yl-3-pyridinyl)-9-phenylpurin-6-amine
PubChem CID117091536
Molecular FormulaC28H25N9O
Molecular Weight503.57 g/mol
Exact Mass503.22
IUPAC NameN-(1H-benzimidazol-2-ylmethyl)-2-(6-morpholin-4-yl-3-pyridinyl)-9-phenylpurin-6-amine
SMILESc1ccc(-n2cnc3c(NCc4nc5ccccc5[nH]4)nc(-c4ccc(N5CCOCC5)nc4)nc32)cc1
InChIInChI=1S/C28H25N9O/c1-2-6-20(7-3-1)37-18-31-25-27(30-17-23-32-21-8-4-5-9-22(21)33-23)34-26(35-28(25)37)19-10-11-24(29-16-19)36-12-14-38-15-13-36/h1-11,16,18H,12-15,17H2,(H,32,33)(H,30,34,35)
InChIKeyCENPLKPEHMXGLB-UHFFFAOYSA-N
XLogP4.20
TPSA109.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.57
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-(1H-benzimidazol-2-ylmethyl)-2-(6-morpholin-4-yl-3-pyridinyl)-9-phenylpurin-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-(1H-benzimidazol-2-ylmethyl)-2-(6-morpholin-4-yl-3-pyridinyl)-9-phenylpurin-6-amine?
The IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-2-(6-morpholin-4-yl-3-pyridinyl)-9-phenylpurin-6-amine (CID 117091536) is N-(1H-benzimidazol-2-ylmethyl)-2-(6-morpholin-4-yl-3-pyridinyl)-9-phenylpurin-6-amine.
What is the SMILES notation for N-(1H-benzimidazol-2-ylmethyl)-2-(6-morpholin-4-yl-3-pyridinyl)-9-phenylpurin-6-amine?
The canonical SMILES for N-(1H-benzimidazol-2-ylmethyl)-2-(6-morpholin-4-yl-3-pyridinyl)-9-phenylpurin-6-amine is c1ccc(-n2cnc3c(NCc4nc5ccccc5[nH]4)nc(-c4ccc(N5CCOCC5)nc4)nc32)cc1.
What is the InChIKey of N-(1H-benzimidazol-2-ylmethyl)-2-(6-morpholin-4-yl-3-pyridinyl)-9-phenylpurin-6-amine?
The InChIKey is CENPLKPEHMXGLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N9O/c1-2-6-20(7-3-1)37-18-31-25-27(30-17-23-32-21-8-4-5-9-22(21)33-23)34-26(35-28(25)37)19-10-11-24(29-16-19)36-12-14-38-15-13-36/h1-11,16,18H,12-15,17H2,(H,32,33)(H,30,34,35).
What are the key properties of N-(1H-benzimidazol-2-ylmethyl)-2-(6-morpholin-4-yl-3-pyridinyl)-9-phenylpurin-6-amine?
N-(1H-benzimidazol-2-ylmethyl)-2-(6-morpholin-4-yl-3-pyridinyl)-9-phenylpurin-6-amine has a molecular weight of 503.57 g/mol, XLogP of 4.20, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-benzimidazol-2-ylmethyl)-2-(6-morpholin-4-yl-3-pyridinyl)-9-phenylpurin-6-amine is sourced from PubChem (CID 117091536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).