N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-pyridin-3-ylpurin-6-amine

C22H19F2N9O — CID 78333498

IUPACN-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-pyridin-3-ylpurin-6-amine
SMILESFc1ccc2[nH]c(CNc3nc(N4CCOCC4)nc4c3ncn4-c3cccnc3)nc2c1F
InChIInChI=1S/C22H19F2N9O/c23-14-3-4-15-18(17(14)24)29-16(28-15)11-26-20-19-21(31-22(30-20)32-6-8-34-9-7-32)33(12-27-19)13-2-1-5-25-10-13/h1-5,10,12H,6-9,11H2,(H,28,29)(H,26,30,31)
InChIKeyFWYBLPRYUIUDDL-UHFFFAOYSA-N
MW463.45 g/mol
LogP2.81
Rot. Bonds5

About N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-pyridin-3-ylpurin-6-amine

N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-pyridin-3-ylpurin-6-amine (PubChem CID 78333498) has the molecular formula C22H19F2N9O and a molecular weight of 463.45 g/mol. Its IUPAC name is N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-pyridin-3-ylpurin-6-amine.

Molecular Properties

Compound NameN-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-pyridin-3-ylpurin-6-amine
PubChem CID78333498
Molecular FormulaC22H19F2N9O
Molecular Weight463.45 g/mol
Exact Mass463.17
IUPAC NameN-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-pyridin-3-ylpurin-6-amine
SMILESFc1ccc2[nH]c(CNc3nc(N4CCOCC4)nc4c3ncn4-c3cccnc3)nc2c1F
InChIInChI=1S/C22H19F2N9O/c23-14-3-4-15-18(17(14)24)29-16(28-15)11-26-20-19-21(31-22(30-20)32-6-8-34-9-7-32)33(12-27-19)13-2-1-5-25-10-13/h1-5,10,12H,6-9,11H2,(H,28,29)(H,26,30,31)
InChIKeyFWYBLPRYUIUDDL-UHFFFAOYSA-N
XLogP2.81
TPSA109.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.45
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-pyridin-3-ylpurin-6-amine?
The IUPAC name of N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-pyridin-3-ylpurin-6-amine (CID 78333498) is N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-pyridin-3-ylpurin-6-amine.
What is the SMILES notation for N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-pyridin-3-ylpurin-6-amine?
The canonical SMILES for N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-pyridin-3-ylpurin-6-amine is Fc1ccc2[nH]c(CNc3nc(N4CCOCC4)nc4c3ncn4-c3cccnc3)nc2c1F.
What is the InChIKey of N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-pyridin-3-ylpurin-6-amine?
The InChIKey is FWYBLPRYUIUDDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N9O/c23-14-3-4-15-18(17(14)24)29-16(28-15)11-26-20-19-21(31-22(30-20)32-6-8-34-9-7-32)33(12-27-19)13-2-1-5-25-10-13/h1-5,10,12H,6-9,11H2,(H,28,29)(H,26,30,31).
What are the key properties of N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-pyridin-3-ylpurin-6-amine?
N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-pyridin-3-ylpurin-6-amine has a molecular weight of 463.45 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-pyridin-3-ylpurin-6-amine is sourced from PubChem (CID 78333498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).