N-(1H-benzimidazol-2-ylmethyl)-2-(4-morpholin-4-ylpiperidin-1-yl)-9-propan-2-ylpurin-6-amine

C25H33N9O — CID 117080879

IUPACN-(1H-benzimidazol-2-ylmethyl)-2-(4-morpholin-4-ylpiperidin-1-yl)-9-propan-2-ylpurin-6-amine
SMILESCC(C)n1cnc2c(NCc3nc4ccccc4[nH]3)nc(N3CCC(N4CCOCC4)CC3)nc21
InChIInChI=1S/C25H33N9O/c1-17(2)34-16-27-22-23(26-15-21-28-19-5-3-4-6-20(19)29-21)30-25(31-24(22)34)33-9-7-18(8-10-33)32-11-13-35-14-12-32/h3-6,16-18H,7-15H2,1-2H3,(H,28,29)(H,26,30,31)
InChIKeyKJCNAXARULSWBO-UHFFFAOYSA-N
MW475.60 g/mol
LogP3.20
Rot. Bonds6

About N-(1H-benzimidazol-2-ylmethyl)-2-(4-morpholin-4-ylpiperidin-1-yl)-9-propan-2-ylpurin-6-amine

N-(1H-benzimidazol-2-ylmethyl)-2-(4-morpholin-4-ylpiperidin-1-yl)-9-propan-2-ylpurin-6-amine (PubChem CID 117080879) has the molecular formula C25H33N9O and a molecular weight of 475.60 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-ylmethyl)-2-(4-morpholin-4-ylpiperidin-1-yl)-9-propan-2-ylpurin-6-amine.

Molecular Properties

Compound NameN-(1H-benzimidazol-2-ylmethyl)-2-(4-morpholin-4-ylpiperidin-1-yl)-9-propan-2-ylpurin-6-amine
PubChem CID117080879
Molecular FormulaC25H33N9O
Molecular Weight475.60 g/mol
Exact Mass475.28
IUPAC NameN-(1H-benzimidazol-2-ylmethyl)-2-(4-morpholin-4-ylpiperidin-1-yl)-9-propan-2-ylpurin-6-amine
SMILESCC(C)n1cnc2c(NCc3nc4ccccc4[nH]3)nc(N3CCC(N4CCOCC4)CC3)nc21
InChIInChI=1S/C25H33N9O/c1-17(2)34-16-27-22-23(26-15-21-28-19-5-3-4-6-20(19)29-21)30-25(31-24(22)34)33-9-7-18(8-10-33)32-11-13-35-14-12-32/h3-6,16-18H,7-15H2,1-2H3,(H,28,29)(H,26,30,31)
InChIKeyKJCNAXARULSWBO-UHFFFAOYSA-N
XLogP3.20
TPSA100.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.60
LogP ≤ 53.20
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-(4-morpholin-4-ylpiperidin-1-yl)-9-propan-2-ylpurin-6-amine?
The IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-2-(4-morpholin-4-ylpiperidin-1-yl)-9-propan-2-ylpurin-6-amine (CID 117080879) is N-(1H-benzimidazol-2-ylmethyl)-2-(4-morpholin-4-ylpiperidin-1-yl)-9-propan-2-ylpurin-6-amine.
What is the SMILES notation for N-(1H-benzimidazol-2-ylmethyl)-2-(4-morpholin-4-ylpiperidin-1-yl)-9-propan-2-ylpurin-6-amine?
The canonical SMILES for N-(1H-benzimidazol-2-ylmethyl)-2-(4-morpholin-4-ylpiperidin-1-yl)-9-propan-2-ylpurin-6-amine is CC(C)n1cnc2c(NCc3nc4ccccc4[nH]3)nc(N3CCC(N4CCOCC4)CC3)nc21.
What is the InChIKey of N-(1H-benzimidazol-2-ylmethyl)-2-(4-morpholin-4-ylpiperidin-1-yl)-9-propan-2-ylpurin-6-amine?
The InChIKey is KJCNAXARULSWBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N9O/c1-17(2)34-16-27-22-23(26-15-21-28-19-5-3-4-6-20(19)29-21)30-25(31-24(22)34)33-9-7-18(8-10-33)32-11-13-35-14-12-32/h3-6,16-18H,7-15H2,1-2H3,(H,28,29)(H,26,30,31).
What are the key properties of N-(1H-benzimidazol-2-ylmethyl)-2-(4-morpholin-4-ylpiperidin-1-yl)-9-propan-2-ylpurin-6-amine?
N-(1H-benzimidazol-2-ylmethyl)-2-(4-morpholin-4-ylpiperidin-1-yl)-9-propan-2-ylpurin-6-amine has a molecular weight of 475.60 g/mol, XLogP of 3.20, 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-(4-morpholin-4-ylpiperidin-1-yl)-9-propan-2-ylpurin-6-amine is sourced from PubChem (CID 117080879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).