2-[(2S)-1-[6-(3-benzylpyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-2-yl]-5,6-dichloro-1H-benzimidazole

C26H26Cl2N6 — CID 57390761

IUPAC2-[(2S)-1-[6-(3-benzylpyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-2-yl]-5,6-dichloro-1H-benzimidazole
SMILESClc1cc2nc([C@@H]3CCCN3c3cc(N4CCC(Cc5ccccc5)C4)ncn3)[nH]c2cc1Cl
InChIInChI=1S/C26H26Cl2N6/c27-19-12-21-22(13-20(19)28)32-26(31-21)23-7-4-9-34(23)25-14-24(29-16-30-25)33-10-8-18(15-33)11-17-5-2-1-3-6-17/h1-3,5-6,12-14,16,18,23H,4,7-11,15H2,(H,31,32)/t18?,23-/m0/s1
InChIKeyUZQUHNTZIMBUQT-IMMUGOHXSA-N
MW493.44 g/mol
LogP6.07
Rot. Bonds5

About 2-[(2S)-1-[6-(3-benzylpyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-2-yl]-5,6-dichloro-1H-benzimidazole

2-[(2S)-1-[6-(3-benzylpyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-2-yl]-5,6-dichloro-1H-benzimidazole (PubChem CID 57390761) has the molecular formula C26H26Cl2N6 and a molecular weight of 493.44 g/mol. Its IUPAC name is 2-[(2S)-1-[6-(3-benzylpyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-2-yl]-5,6-dichloro-1H-benzimidazole.

Molecular Properties

Compound Name2-[(2S)-1-[6-(3-benzylpyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-2-yl]-5,6-dichloro-1H-benzimidazole
PubChem CID57390761
Molecular FormulaC26H26Cl2N6
Molecular Weight493.44 g/mol
Exact Mass492.16
IUPAC Name2-[(2S)-1-[6-(3-benzylpyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-2-yl]-5,6-dichloro-1H-benzimidazole
SMILESClc1cc2nc([C@@H]3CCCN3c3cc(N4CCC(Cc5ccccc5)C4)ncn3)[nH]c2cc1Cl
InChIInChI=1S/C26H26Cl2N6/c27-19-12-21-22(13-20(19)28)32-26(31-21)23-7-4-9-34(23)25-14-24(29-16-30-25)33-10-8-18(15-33)11-17-5-2-1-3-6-17/h1-3,5-6,12-14,16,18,23H,4,7-11,15H2,(H,31,32)/t18?,23-/m0/s1
InChIKeyUZQUHNTZIMBUQT-IMMUGOHXSA-N
XLogP6.07
TPSA60.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.44
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[6-(3-benzylpyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-2-yl]-5,6-dichloro-1H-benzimidazole?
The IUPAC name of 2-[(2S)-1-[6-(3-benzylpyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-2-yl]-5,6-dichloro-1H-benzimidazole (CID 57390761) is 2-[(2S)-1-[6-(3-benzylpyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-2-yl]-5,6-dichloro-1H-benzimidazole.
What is the SMILES notation for 2-[(2S)-1-[6-(3-benzylpyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-2-yl]-5,6-dichloro-1H-benzimidazole?
The canonical SMILES for 2-[(2S)-1-[6-(3-benzylpyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-2-yl]-5,6-dichloro-1H-benzimidazole is Clc1cc2nc([C@@H]3CCCN3c3cc(N4CCC(Cc5ccccc5)C4)ncn3)[nH]c2cc1Cl.
What is the InChIKey of 2-[(2S)-1-[6-(3-benzylpyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-2-yl]-5,6-dichloro-1H-benzimidazole?
The InChIKey is UZQUHNTZIMBUQT-IMMUGOHXSA-N. The full InChI is InChI=1S/C26H26Cl2N6/c27-19-12-21-22(13-20(19)28)32-26(31-21)23-7-4-9-34(23)25-14-24(29-16-30-25)33-10-8-18(15-33)11-17-5-2-1-3-6-17/h1-3,5-6,12-14,16,18,23H,4,7-11,15H2,(H,31,32)/t18?,23-/m0/s1.
What are the key properties of 2-[(2S)-1-[6-(3-benzylpyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-2-yl]-5,6-dichloro-1H-benzimidazole?
2-[(2S)-1-[6-(3-benzylpyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-2-yl]-5,6-dichloro-1H-benzimidazole has a molecular weight of 493.44 g/mol, XLogP of 6.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-[6-(3-benzylpyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-2-yl]-5,6-dichloro-1H-benzimidazole is sourced from PubChem (CID 57390761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).