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

C28H31N9O — CID 117088155

IUPACN-(1H-benzimidazol-2-ylmethyl)-2-(4-morpholin-4-ylpiperidin-1-yl)-9-phenylpurin-6-amine
SMILESc1ccc(-n2cnc3c(NCc4nc5ccccc5[nH]4)nc(N4CCC(N5CCOCC5)CC4)nc32)cc1
InChIInChI=1S/C28H31N9O/c1-2-6-21(7-3-1)37-19-30-25-26(29-18-24-31-22-8-4-5-9-23(22)32-24)33-28(34-27(25)37)36-12-10-20(11-13-36)35-14-16-38-17-15-35/h1-9,19-20H,10-18H2,(H,31,32)(H,29,33,34)
InChIKeyIVGPVUYXORFHFS-UHFFFAOYSA-N
MW509.62 g/mol
LogP3.60
Rot. Bonds6

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

N-(1H-benzimidazol-2-ylmethyl)-2-(4-morpholin-4-ylpiperidin-1-yl)-9-phenylpurin-6-amine (PubChem CID 117088155) has the molecular formula C28H31N9O and a molecular weight of 509.62 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-ylmethyl)-2-(4-morpholin-4-ylpiperidin-1-yl)-9-phenylpurin-6-amine.

Molecular Properties

Compound NameN-(1H-benzimidazol-2-ylmethyl)-2-(4-morpholin-4-ylpiperidin-1-yl)-9-phenylpurin-6-amine
PubChem CID117088155
Molecular FormulaC28H31N9O
Molecular Weight509.62 g/mol
Exact Mass509.27
IUPAC NameN-(1H-benzimidazol-2-ylmethyl)-2-(4-morpholin-4-ylpiperidin-1-yl)-9-phenylpurin-6-amine
SMILESc1ccc(-n2cnc3c(NCc4nc5ccccc5[nH]4)nc(N4CCC(N5CCOCC5)CC4)nc32)cc1
InChIInChI=1S/C28H31N9O/c1-2-6-21(7-3-1)37-19-30-25-26(29-18-24-31-22-8-4-5-9-23(22)32-24)33-28(34-27(25)37)36-12-10-20(11-13-36)35-14-16-38-17-15-35/h1-9,19-20H,10-18H2,(H,31,32)(H,29,33,34)
InChIKeyIVGPVUYXORFHFS-UHFFFAOYSA-N
XLogP3.60
TPSA100.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.62
LogP ≤ 53.60
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-phenylpurin-6-amine?
The IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-2-(4-morpholin-4-ylpiperidin-1-yl)-9-phenylpurin-6-amine (CID 117088155) is N-(1H-benzimidazol-2-ylmethyl)-2-(4-morpholin-4-ylpiperidin-1-yl)-9-phenylpurin-6-amine.
What is the SMILES notation for N-(1H-benzimidazol-2-ylmethyl)-2-(4-morpholin-4-ylpiperidin-1-yl)-9-phenylpurin-6-amine?
The canonical SMILES for N-(1H-benzimidazol-2-ylmethyl)-2-(4-morpholin-4-ylpiperidin-1-yl)-9-phenylpurin-6-amine is c1ccc(-n2cnc3c(NCc4nc5ccccc5[nH]4)nc(N4CCC(N5CCOCC5)CC4)nc32)cc1.
What is the InChIKey of N-(1H-benzimidazol-2-ylmethyl)-2-(4-morpholin-4-ylpiperidin-1-yl)-9-phenylpurin-6-amine?
The InChIKey is IVGPVUYXORFHFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N9O/c1-2-6-21(7-3-1)37-19-30-25-26(29-18-24-31-22-8-4-5-9-23(22)32-24)33-28(34-27(25)37)36-12-10-20(11-13-36)35-14-16-38-17-15-35/h1-9,19-20H,10-18H2,(H,31,32)(H,29,33,34).
What are the key properties of N-(1H-benzimidazol-2-ylmethyl)-2-(4-morpholin-4-ylpiperidin-1-yl)-9-phenylpurin-6-amine?
N-(1H-benzimidazol-2-ylmethyl)-2-(4-morpholin-4-ylpiperidin-1-yl)-9-phenylpurin-6-amine has a molecular weight of 509.62 g/mol, XLogP of 3.60, 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-phenylpurin-6-amine is sourced from PubChem (CID 117088155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).