2-[1-[(3-methyl-2-pyridinyl)methyl]pyrrolidin-2-yl]-4-(4-pyridin-2-ylpiperazin-1-yl)-1H-benzimidazole

C27H31N7 — CID 145424849

IUPAC2-[1-[(3-methyl-2-pyridinyl)methyl]pyrrolidin-2-yl]-4-(4-pyridin-2-ylpiperazin-1-yl)-1H-benzimidazole
SMILESCc1cccnc1CN1CCCC1c1nc2c(N3CCN(c4ccccn4)CC3)cccc2[nH]1
InChIInChI=1S/C27H31N7/c1-20-7-5-13-28-22(20)19-34-14-6-10-24(34)27-30-21-8-4-9-23(26(21)31-27)32-15-17-33(18-16-32)25-11-2-3-12-29-25/h2-5,7-9,11-13,24H,6,10,14-19H2,1H3,(H,30,31)
InChIKeyCFOATHCOLUWADZ-UHFFFAOYSA-N
MW453.59 g/mol
LogP4.33
Rot. Bonds5

About 2-[1-[(3-methyl-2-pyridinyl)methyl]pyrrolidin-2-yl]-4-(4-pyridin-2-ylpiperazin-1-yl)-1H-benzimidazole

2-[1-[(3-methyl-2-pyridinyl)methyl]pyrrolidin-2-yl]-4-(4-pyridin-2-ylpiperazin-1-yl)-1H-benzimidazole (PubChem CID 145424849) has the molecular formula C27H31N7 and a molecular weight of 453.59 g/mol. Its IUPAC name is 2-[1-[(3-methyl-2-pyridinyl)methyl]pyrrolidin-2-yl]-4-(4-pyridin-2-ylpiperazin-1-yl)-1H-benzimidazole.

Molecular Properties

Compound Name2-[1-[(3-methyl-2-pyridinyl)methyl]pyrrolidin-2-yl]-4-(4-pyridin-2-ylpiperazin-1-yl)-1H-benzimidazole
PubChem CID145424849
Molecular FormulaC27H31N7
Molecular Weight453.59 g/mol
Exact Mass453.26
IUPAC Name2-[1-[(3-methyl-2-pyridinyl)methyl]pyrrolidin-2-yl]-4-(4-pyridin-2-ylpiperazin-1-yl)-1H-benzimidazole
SMILESCc1cccnc1CN1CCCC1c1nc2c(N3CCN(c4ccccn4)CC3)cccc2[nH]1
InChIInChI=1S/C27H31N7/c1-20-7-5-13-28-22(20)19-34-14-6-10-24(34)27-30-21-8-4-9-23(26(21)31-27)32-15-17-33(18-16-32)25-11-2-3-12-29-25/h2-5,7-9,11-13,24H,6,10,14-19H2,1H3,(H,30,31)
InChIKeyCFOATHCOLUWADZ-UHFFFAOYSA-N
XLogP4.33
TPSA64.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.59
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-methyl-2-pyridinyl)methyl]pyrrolidin-2-yl]-4-(4-pyridin-2-ylpiperazin-1-yl)-1H-benzimidazole?
The IUPAC name of 2-[1-[(3-methyl-2-pyridinyl)methyl]pyrrolidin-2-yl]-4-(4-pyridin-2-ylpiperazin-1-yl)-1H-benzimidazole (CID 145424849) is 2-[1-[(3-methyl-2-pyridinyl)methyl]pyrrolidin-2-yl]-4-(4-pyridin-2-ylpiperazin-1-yl)-1H-benzimidazole.
What is the SMILES notation for 2-[1-[(3-methyl-2-pyridinyl)methyl]pyrrolidin-2-yl]-4-(4-pyridin-2-ylpiperazin-1-yl)-1H-benzimidazole?
The canonical SMILES for 2-[1-[(3-methyl-2-pyridinyl)methyl]pyrrolidin-2-yl]-4-(4-pyridin-2-ylpiperazin-1-yl)-1H-benzimidazole is Cc1cccnc1CN1CCCC1c1nc2c(N3CCN(c4ccccn4)CC3)cccc2[nH]1.
What is the InChIKey of 2-[1-[(3-methyl-2-pyridinyl)methyl]pyrrolidin-2-yl]-4-(4-pyridin-2-ylpiperazin-1-yl)-1H-benzimidazole?
The InChIKey is CFOATHCOLUWADZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7/c1-20-7-5-13-28-22(20)19-34-14-6-10-24(34)27-30-21-8-4-9-23(26(21)31-27)32-15-17-33(18-16-32)25-11-2-3-12-29-25/h2-5,7-9,11-13,24H,6,10,14-19H2,1H3,(H,30,31).
What are the key properties of 2-[1-[(3-methyl-2-pyridinyl)methyl]pyrrolidin-2-yl]-4-(4-pyridin-2-ylpiperazin-1-yl)-1H-benzimidazole?
2-[1-[(3-methyl-2-pyridinyl)methyl]pyrrolidin-2-yl]-4-(4-pyridin-2-ylpiperazin-1-yl)-1H-benzimidazole has a molecular weight of 453.59 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-methyl-2-pyridinyl)methyl]pyrrolidin-2-yl]-4-(4-pyridin-2-ylpiperazin-1-yl)-1H-benzimidazole is sourced from PubChem (CID 145424849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).