2-[6-(3-chloro-2-pyridinyl)piperidin-2-yl]-4-(4-propan-2-ylpiperazin-1-yl)-1H-benzimidazole

C24H31ClN6 — CID 145424245

IUPAC2-[6-(3-chloro-2-pyridinyl)piperidin-2-yl]-4-(4-propan-2-ylpiperazin-1-yl)-1H-benzimidazole
SMILESCC(C)N1CCN(c2cccc3[nH]c(C4CCCC(c5ncccc5Cl)N4)nc23)CC1
InChIInChI=1S/C24H31ClN6/c1-16(2)30-12-14-31(15-13-30)21-10-4-8-19-23(21)29-24(28-19)20-9-3-7-18(27-20)22-17(25)6-5-11-26-22/h4-6,8,10-11,16,18,20,27H,3,7,9,12-15H2,1-2H3,(H,28,29)
InChIKeyFPKKZYYDBMEREK-UHFFFAOYSA-N
MW439.01 g/mol
LogP4.70
Rot. Bonds4

About 2-[6-(3-chloro-2-pyridinyl)piperidin-2-yl]-4-(4-propan-2-ylpiperazin-1-yl)-1H-benzimidazole

2-[6-(3-chloro-2-pyridinyl)piperidin-2-yl]-4-(4-propan-2-ylpiperazin-1-yl)-1H-benzimidazole (PubChem CID 145424245) has the molecular formula C24H31ClN6 and a molecular weight of 439.01 g/mol. Its IUPAC name is 2-[6-(3-chloro-2-pyridinyl)piperidin-2-yl]-4-(4-propan-2-ylpiperazin-1-yl)-1H-benzimidazole.

Molecular Properties

Compound Name2-[6-(3-chloro-2-pyridinyl)piperidin-2-yl]-4-(4-propan-2-ylpiperazin-1-yl)-1H-benzimidazole
PubChem CID145424245
Molecular FormulaC24H31ClN6
Molecular Weight439.01 g/mol
Exact Mass438.23
IUPAC Name2-[6-(3-chloro-2-pyridinyl)piperidin-2-yl]-4-(4-propan-2-ylpiperazin-1-yl)-1H-benzimidazole
SMILESCC(C)N1CCN(c2cccc3[nH]c(C4CCCC(c5ncccc5Cl)N4)nc23)CC1
InChIInChI=1S/C24H31ClN6/c1-16(2)30-12-14-31(15-13-30)21-10-4-8-19-23(21)29-24(28-19)20-9-3-7-18(27-20)22-17(25)6-5-11-26-22/h4-6,8,10-11,16,18,20,27H,3,7,9,12-15H2,1-2H3,(H,28,29)
InChIKeyFPKKZYYDBMEREK-UHFFFAOYSA-N
XLogP4.70
TPSA60.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.01
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(3-chloro-2-pyridinyl)piperidin-2-yl]-4-(4-propan-2-ylpiperazin-1-yl)-1H-benzimidazole?
The IUPAC name of 2-[6-(3-chloro-2-pyridinyl)piperidin-2-yl]-4-(4-propan-2-ylpiperazin-1-yl)-1H-benzimidazole (CID 145424245) is 2-[6-(3-chloro-2-pyridinyl)piperidin-2-yl]-4-(4-propan-2-ylpiperazin-1-yl)-1H-benzimidazole.
What is the SMILES notation for 2-[6-(3-chloro-2-pyridinyl)piperidin-2-yl]-4-(4-propan-2-ylpiperazin-1-yl)-1H-benzimidazole?
The canonical SMILES for 2-[6-(3-chloro-2-pyridinyl)piperidin-2-yl]-4-(4-propan-2-ylpiperazin-1-yl)-1H-benzimidazole is CC(C)N1CCN(c2cccc3[nH]c(C4CCCC(c5ncccc5Cl)N4)nc23)CC1.
What is the InChIKey of 2-[6-(3-chloro-2-pyridinyl)piperidin-2-yl]-4-(4-propan-2-ylpiperazin-1-yl)-1H-benzimidazole?
The InChIKey is FPKKZYYDBMEREK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN6/c1-16(2)30-12-14-31(15-13-30)21-10-4-8-19-23(21)29-24(28-19)20-9-3-7-18(27-20)22-17(25)6-5-11-26-22/h4-6,8,10-11,16,18,20,27H,3,7,9,12-15H2,1-2H3,(H,28,29).
What are the key properties of 2-[6-(3-chloro-2-pyridinyl)piperidin-2-yl]-4-(4-propan-2-ylpiperazin-1-yl)-1H-benzimidazole?
2-[6-(3-chloro-2-pyridinyl)piperidin-2-yl]-4-(4-propan-2-ylpiperazin-1-yl)-1H-benzimidazole has a molecular weight of 439.01 g/mol, XLogP of 4.70, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(3-chloro-2-pyridinyl)piperidin-2-yl]-4-(4-propan-2-ylpiperazin-1-yl)-1H-benzimidazole is sourced from PubChem (CID 145424245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).