6-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-8-(2-chlorophenyl)-9-(4-chlorophenyl)purine

C29H23Cl2N7 — CID 146257111

IUPAC6-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-8-(2-chlorophenyl)-9-(4-chlorophenyl)purine
SMILESClc1ccc(-n2c(-c3ccccc3Cl)nc3c(N4CCC(c5nc6ccccc6[nH]5)CC4)ncnc32)cc1
InChIInChI=1S/C29H23Cl2N7/c30-19-9-11-20(12-10-19)38-27(21-5-1-2-6-22(21)31)36-25-28(32-17-33-29(25)38)37-15-13-18(14-16-37)26-34-23-7-3-4-8-24(23)35-26/h1-12,17-18H,13-16H2,(H,34,35)
InChIKeyLSPMMSZPSXXUND-UHFFFAOYSA-N
MW540.46 g/mol
LogP7.05
Rot. Bonds4

About 6-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-8-(2-chlorophenyl)-9-(4-chlorophenyl)purine

6-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-8-(2-chlorophenyl)-9-(4-chlorophenyl)purine (PubChem CID 146257111) has the molecular formula C29H23Cl2N7 and a molecular weight of 540.46 g/mol. Its IUPAC name is 6-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-8-(2-chlorophenyl)-9-(4-chlorophenyl)purine.

Molecular Properties

Compound Name6-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-8-(2-chlorophenyl)-9-(4-chlorophenyl)purine
PubChem CID146257111
Molecular FormulaC29H23Cl2N7
Molecular Weight540.46 g/mol
Exact Mass539.14
IUPAC Name6-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-8-(2-chlorophenyl)-9-(4-chlorophenyl)purine
SMILESClc1ccc(-n2c(-c3ccccc3Cl)nc3c(N4CCC(c5nc6ccccc6[nH]5)CC4)ncnc32)cc1
InChIInChI=1S/C29H23Cl2N7/c30-19-9-11-20(12-10-19)38-27(21-5-1-2-6-22(21)31)36-25-28(32-17-33-29(25)38)37-15-13-18(14-16-37)26-34-23-7-3-4-8-24(23)35-26/h1-12,17-18H,13-16H2,(H,34,35)
InChIKeyLSPMMSZPSXXUND-UHFFFAOYSA-N
XLogP7.05
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.46
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-8-(2-chlorophenyl)-9-(4-chlorophenyl)purine?
The IUPAC name of 6-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-8-(2-chlorophenyl)-9-(4-chlorophenyl)purine (CID 146257111) is 6-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-8-(2-chlorophenyl)-9-(4-chlorophenyl)purine.
What is the SMILES notation for 6-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-8-(2-chlorophenyl)-9-(4-chlorophenyl)purine?
The canonical SMILES for 6-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-8-(2-chlorophenyl)-9-(4-chlorophenyl)purine is Clc1ccc(-n2c(-c3ccccc3Cl)nc3c(N4CCC(c5nc6ccccc6[nH]5)CC4)ncnc32)cc1.
What is the InChIKey of 6-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-8-(2-chlorophenyl)-9-(4-chlorophenyl)purine?
The InChIKey is LSPMMSZPSXXUND-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23Cl2N7/c30-19-9-11-20(12-10-19)38-27(21-5-1-2-6-22(21)31)36-25-28(32-17-33-29(25)38)37-15-13-18(14-16-37)26-34-23-7-3-4-8-24(23)35-26/h1-12,17-18H,13-16H2,(H,34,35).
What are the key properties of 6-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-8-(2-chlorophenyl)-9-(4-chlorophenyl)purine?
6-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-8-(2-chlorophenyl)-9-(4-chlorophenyl)purine has a molecular weight of 540.46 g/mol, XLogP of 7.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-8-(2-chlorophenyl)-9-(4-chlorophenyl)purine is sourced from PubChem (CID 146257111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).