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

C24H23Cl2N7 — CID 57399509

IUPAC5,6-dichloro-2-[(2S)-1-[6-(3-pyridin-2-ylpyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-2-yl]-1H-benzimidazole
SMILESClc1cc2nc([C@@H]3CCCN3c3cc(N4CCC(c5ccccn5)C4)ncn3)[nH]c2cc1Cl
InChIInChI=1S/C24H23Cl2N7/c25-16-10-19-20(11-17(16)26)31-24(30-19)21-5-3-8-33(21)23-12-22(28-14-29-23)32-9-6-15(13-32)18-4-1-2-7-27-18/h1-2,4,7,10-12,14-15,21H,3,5-6,8-9,13H2,(H,30,31)/t15?,21-/m0/s1
InChIKeyCXDNQPJUUNBWSE-FXMQYSIJSA-N
MW480.40 g/mol
LogP5.39
Rot. Bonds4

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

5,6-dichloro-2-[(2S)-1-[6-(3-pyridin-2-ylpyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-2-yl]-1H-benzimidazole (PubChem CID 57399509) has the molecular formula C24H23Cl2N7 and a molecular weight of 480.40 g/mol. Its IUPAC name is 5,6-dichloro-2-[(2S)-1-[6-(3-pyridin-2-ylpyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-2-yl]-1H-benzimidazole.

Molecular Properties

Compound Name5,6-dichloro-2-[(2S)-1-[6-(3-pyridin-2-ylpyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-2-yl]-1H-benzimidazole
PubChem CID57399509
Molecular FormulaC24H23Cl2N7
Molecular Weight480.40 g/mol
Exact Mass479.14
IUPAC Name5,6-dichloro-2-[(2S)-1-[6-(3-pyridin-2-ylpyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-2-yl]-1H-benzimidazole
SMILESClc1cc2nc([C@@H]3CCCN3c3cc(N4CCC(c5ccccn5)C4)ncn3)[nH]c2cc1Cl
InChIInChI=1S/C24H23Cl2N7/c25-16-10-19-20(11-17(16)26)31-24(30-19)21-5-3-8-33(21)23-12-22(28-14-29-23)32-9-6-15(13-32)18-4-1-2-7-27-18/h1-2,4,7,10-12,14-15,21H,3,5-6,8-9,13H2,(H,30,31)/t15?,21-/m0/s1
InChIKeyCXDNQPJUUNBWSE-FXMQYSIJSA-N
XLogP5.39
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.40
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-2-[(2S)-1-[6-(3-pyridin-2-ylpyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-2-yl]-1H-benzimidazole?
The IUPAC name of 5,6-dichloro-2-[(2S)-1-[6-(3-pyridin-2-ylpyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-2-yl]-1H-benzimidazole (CID 57399509) is 5,6-dichloro-2-[(2S)-1-[6-(3-pyridin-2-ylpyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-2-yl]-1H-benzimidazole.
What is the SMILES notation for 5,6-dichloro-2-[(2S)-1-[6-(3-pyridin-2-ylpyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-2-yl]-1H-benzimidazole?
The canonical SMILES for 5,6-dichloro-2-[(2S)-1-[6-(3-pyridin-2-ylpyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-2-yl]-1H-benzimidazole is Clc1cc2nc([C@@H]3CCCN3c3cc(N4CCC(c5ccccn5)C4)ncn3)[nH]c2cc1Cl.
What is the InChIKey of 5,6-dichloro-2-[(2S)-1-[6-(3-pyridin-2-ylpyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-2-yl]-1H-benzimidazole?
The InChIKey is CXDNQPJUUNBWSE-FXMQYSIJSA-N. The full InChI is InChI=1S/C24H23Cl2N7/c25-16-10-19-20(11-17(16)26)31-24(30-19)21-5-3-8-33(21)23-12-22(28-14-29-23)32-9-6-15(13-32)18-4-1-2-7-27-18/h1-2,4,7,10-12,14-15,21H,3,5-6,8-9,13H2,(H,30,31)/t15?,21-/m0/s1.
What are the key properties of 5,6-dichloro-2-[(2S)-1-[6-(3-pyridin-2-ylpyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-2-yl]-1H-benzimidazole?
5,6-dichloro-2-[(2S)-1-[6-(3-pyridin-2-ylpyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-2-yl]-1H-benzimidazole has a molecular weight of 480.40 g/mol, XLogP of 5.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dichloro-2-[(2S)-1-[6-(3-pyridin-2-ylpyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-2-yl]-1H-benzimidazole is sourced from PubChem (CID 57399509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).