N-(1H-benzimidazol-2-ylmethyl)-2-(6-morpholin-4-yl-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine

C30H26F3N9O — CID 117086045

IUPACN-(1H-benzimidazol-2-ylmethyl)-2-(6-morpholin-4-yl-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
SMILESFC(F)(F)c1ccc(Cn2cnc3c(NCc4nc5ccccc5[nH]4)nc(-c4ccc(N5CCOCC5)nc4)nc32)cc1
InChIInChI=1S/C30H26F3N9O/c31-30(32,33)21-8-5-19(6-9-21)17-42-18-36-26-28(35-16-24-37-22-3-1-2-4-23(22)38-24)39-27(40-29(26)42)20-7-10-25(34-15-20)41-11-13-43-14-12-41/h1-10,15,18H,11-14,16-17H2,(H,37,38)(H,35,39,40)
InChIKeyDYNZJBDADBISKC-UHFFFAOYSA-N
MW585.59 g/mol
LogP5.28
Rot. Bonds7

About N-(1H-benzimidazol-2-ylmethyl)-2-(6-morpholin-4-yl-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine

N-(1H-benzimidazol-2-ylmethyl)-2-(6-morpholin-4-yl-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine (PubChem CID 117086045) has the molecular formula C30H26F3N9O and a molecular weight of 585.59 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-ylmethyl)-2-(6-morpholin-4-yl-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine.

Molecular Properties

Compound NameN-(1H-benzimidazol-2-ylmethyl)-2-(6-morpholin-4-yl-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
PubChem CID117086045
Molecular FormulaC30H26F3N9O
Molecular Weight585.59 g/mol
Exact Mass585.22
IUPAC NameN-(1H-benzimidazol-2-ylmethyl)-2-(6-morpholin-4-yl-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
SMILESFC(F)(F)c1ccc(Cn2cnc3c(NCc4nc5ccccc5[nH]4)nc(-c4ccc(N5CCOCC5)nc4)nc32)cc1
InChIInChI=1S/C30H26F3N9O/c31-30(32,33)21-8-5-19(6-9-21)17-42-18-36-26-28(35-16-24-37-22-3-1-2-4-23(22)38-24)39-27(40-29(26)42)20-7-10-25(34-15-20)41-11-13-43-14-12-41/h1-10,15,18H,11-14,16-17H2,(H,37,38)(H,35,39,40)
InChIKeyDYNZJBDADBISKC-UHFFFAOYSA-N
XLogP5.28
TPSA109.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.59
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-2-(6-morpholin-4-yl-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-2-(6-morpholin-4-yl-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine (CID 117086045) is N-(1H-benzimidazol-2-ylmethyl)-2-(6-morpholin-4-yl-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine.
What is the SMILES notation for N-(1H-benzimidazol-2-ylmethyl)-2-(6-morpholin-4-yl-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The canonical SMILES for N-(1H-benzimidazol-2-ylmethyl)-2-(6-morpholin-4-yl-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine is FC(F)(F)c1ccc(Cn2cnc3c(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-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The InChIKey is DYNZJBDADBISKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F3N9O/c31-30(32,33)21-8-5-19(6-9-21)17-42-18-36-26-28(35-16-24-37-22-3-1-2-4-23(22)38-24)39-27(40-29(26)42)20-7-10-25(34-15-20)41-11-13-43-14-12-41/h1-10,15,18H,11-14,16-17H2,(H,37,38)(H,35,39,40).
What are the key properties of N-(1H-benzimidazol-2-ylmethyl)-2-(6-morpholin-4-yl-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?
N-(1H-benzimidazol-2-ylmethyl)-2-(6-morpholin-4-yl-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine has a molecular weight of 585.59 g/mol, XLogP of 5.28, 7 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-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine is sourced from PubChem (CID 117086045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).