2-[(2S)-1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]pyrrolidin-2-yl]-5,6-dichloro-1H-benzimidazole

C26H27Cl2N7 — CID 57399550

IUPAC2-[(2S)-1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]pyrrolidin-2-yl]-5,6-dichloro-1H-benzimidazole
SMILESClc1cc2nc([C@@H]3CCCN3c3cc(N4CCN(Cc5ccccc5)CC4)ncn3)[nH]c2cc1Cl
InChIInChI=1S/C26H27Cl2N7/c27-19-13-21-22(14-20(19)28)32-26(31-21)23-7-4-8-35(23)25-15-24(29-17-30-25)34-11-9-33(10-12-34)16-18-5-2-1-3-6-18/h1-3,5-6,13-15,17,23H,4,7-12,16H2,(H,31,32)/t23-/m0/s1
InChIKeyRSWAXFJUHZPQHD-QHCPKHFHSA-N
MW508.46 g/mol
LogP5.32
Rot. Bonds5

About 2-[(2S)-1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]pyrrolidin-2-yl]-5,6-dichloro-1H-benzimidazole

2-[(2S)-1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]pyrrolidin-2-yl]-5,6-dichloro-1H-benzimidazole (PubChem CID 57399550) has the molecular formula C26H27Cl2N7 and a molecular weight of 508.46 g/mol. Its IUPAC name is 2-[(2S)-1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]pyrrolidin-2-yl]-5,6-dichloro-1H-benzimidazole.

Molecular Properties

Compound Name2-[(2S)-1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]pyrrolidin-2-yl]-5,6-dichloro-1H-benzimidazole
PubChem CID57399550
Molecular FormulaC26H27Cl2N7
Molecular Weight508.46 g/mol
Exact Mass507.17
IUPAC Name2-[(2S)-1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]pyrrolidin-2-yl]-5,6-dichloro-1H-benzimidazole
SMILESClc1cc2nc([C@@H]3CCCN3c3cc(N4CCN(Cc5ccccc5)CC4)ncn3)[nH]c2cc1Cl
InChIInChI=1S/C26H27Cl2N7/c27-19-13-21-22(14-20(19)28)32-26(31-21)23-7-4-8-35(23)25-15-24(29-17-30-25)34-11-9-33(10-12-34)16-18-5-2-1-3-6-18/h1-3,5-6,13-15,17,23H,4,7-12,16H2,(H,31,32)/t23-/m0/s1
InChIKeyRSWAXFJUHZPQHD-QHCPKHFHSA-N
XLogP5.32
TPSA64.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.46
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]pyrrolidin-2-yl]-5,6-dichloro-1H-benzimidazole?
The IUPAC name of 2-[(2S)-1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]pyrrolidin-2-yl]-5,6-dichloro-1H-benzimidazole (CID 57399550) is 2-[(2S)-1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]pyrrolidin-2-yl]-5,6-dichloro-1H-benzimidazole.
What is the SMILES notation for 2-[(2S)-1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]pyrrolidin-2-yl]-5,6-dichloro-1H-benzimidazole?
The canonical SMILES for 2-[(2S)-1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]pyrrolidin-2-yl]-5,6-dichloro-1H-benzimidazole is Clc1cc2nc([C@@H]3CCCN3c3cc(N4CCN(Cc5ccccc5)CC4)ncn3)[nH]c2cc1Cl.
What is the InChIKey of 2-[(2S)-1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]pyrrolidin-2-yl]-5,6-dichloro-1H-benzimidazole?
The InChIKey is RSWAXFJUHZPQHD-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H27Cl2N7/c27-19-13-21-22(14-20(19)28)32-26(31-21)23-7-4-8-35(23)25-15-24(29-17-30-25)34-11-9-33(10-12-34)16-18-5-2-1-3-6-18/h1-3,5-6,13-15,17,23H,4,7-12,16H2,(H,31,32)/t23-/m0/s1.
What are the key properties of 2-[(2S)-1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]pyrrolidin-2-yl]-5,6-dichloro-1H-benzimidazole?
2-[(2S)-1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]pyrrolidin-2-yl]-5,6-dichloro-1H-benzimidazole has a molecular weight of 508.46 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]pyrrolidin-2-yl]-5,6-dichloro-1H-benzimidazole is sourced from PubChem (CID 57399550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).