N-(1H-benzimidazol-2-ylmethyl)-9-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)purin-6-amine

C28H26N10 — CID 117086304

IUPACN-(1H-benzimidazol-2-ylmethyl)-9-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)purin-6-amine
SMILESc1ccc(-n2cnc3c(NCc4nc5ccccc5[nH]4)nc(N4CCN(c5ccccn5)CC4)nc32)cc1
InChIInChI=1S/C28H26N10/c1-2-8-20(9-3-1)38-19-31-25-26(30-18-23-32-21-10-4-5-11-22(21)33-23)34-28(35-27(25)38)37-16-14-36(15-17-37)24-12-6-7-13-29-24/h1-13,19H,14-18H2,(H,32,33)(H,30,34,35)
InChIKeyMBDBTPQMZHGPLG-UHFFFAOYSA-N
MW502.59 g/mol
LogP4.03
Rot. Bonds6

About N-(1H-benzimidazol-2-ylmethyl)-9-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)purin-6-amine

N-(1H-benzimidazol-2-ylmethyl)-9-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)purin-6-amine (PubChem CID 117086304) has the molecular formula C28H26N10 and a molecular weight of 502.59 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-ylmethyl)-9-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)purin-6-amine.

Molecular Properties

Compound NameN-(1H-benzimidazol-2-ylmethyl)-9-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)purin-6-amine
PubChem CID117086304
Molecular FormulaC28H26N10
Molecular Weight502.59 g/mol
Exact Mass502.23
IUPAC NameN-(1H-benzimidazol-2-ylmethyl)-9-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)purin-6-amine
SMILESc1ccc(-n2cnc3c(NCc4nc5ccccc5[nH]4)nc(N4CCN(c5ccccn5)CC4)nc32)cc1
InChIInChI=1S/C28H26N10/c1-2-8-20(9-3-1)38-19-31-25-26(30-18-23-32-21-10-4-5-11-22(21)33-23)34-28(35-27(25)38)37-16-14-36(15-17-37)24-12-6-7-13-29-24/h1-13,19H,14-18H2,(H,32,33)(H,30,34,35)
InChIKeyMBDBTPQMZHGPLG-UHFFFAOYSA-N
XLogP4.03
TPSA103.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.59
LogP ≤ 54.03
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)-9-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)purin-6-amine?
The IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-9-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)purin-6-amine (CID 117086304) is N-(1H-benzimidazol-2-ylmethyl)-9-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)purin-6-amine.
What is the SMILES notation for N-(1H-benzimidazol-2-ylmethyl)-9-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)purin-6-amine?
The canonical SMILES for N-(1H-benzimidazol-2-ylmethyl)-9-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)purin-6-amine is c1ccc(-n2cnc3c(NCc4nc5ccccc5[nH]4)nc(N4CCN(c5ccccn5)CC4)nc32)cc1.
What is the InChIKey of N-(1H-benzimidazol-2-ylmethyl)-9-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)purin-6-amine?
The InChIKey is MBDBTPQMZHGPLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N10/c1-2-8-20(9-3-1)38-19-31-25-26(30-18-23-32-21-10-4-5-11-22(21)33-23)34-28(35-27(25)38)37-16-14-36(15-17-37)24-12-6-7-13-29-24/h1-13,19H,14-18H2,(H,32,33)(H,30,34,35).
What are the key properties of N-(1H-benzimidazol-2-ylmethyl)-9-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)purin-6-amine?
N-(1H-benzimidazol-2-ylmethyl)-9-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)purin-6-amine has a molecular weight of 502.59 g/mol, XLogP of 4.03, 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)-9-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)purin-6-amine is sourced from PubChem (CID 117086304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).