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

C24H26Cl2N8 — CID 57392571

IUPAC5,6-dichloro-2-[(2S)-1-[6-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]-1H-benzimidazole
SMILESClc1cc2nc([C@@H]3CCCN3c3cc(N4CCC(Cn5cccn5)CC4)ncn3)[nH]c2cc1Cl
InChIInChI=1S/C24H26Cl2N8/c25-17-11-19-20(12-18(17)26)31-24(30-19)21-3-1-8-34(21)23-13-22(27-15-28-23)32-9-4-16(5-10-32)14-33-7-2-6-29-33/h2,6-7,11-13,15-16,21H,1,3-5,8-10,14H2,(H,30,31)/t21-/m0/s1
InChIKeySAGWHIRLAYZHAU-NRFANRHFSA-N
MW497.43 g/mol
LogP5.11
Rot. Bonds5

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

5,6-dichloro-2-[(2S)-1-[6-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]-1H-benzimidazole (PubChem CID 57392571) has the molecular formula C24H26Cl2N8 and a molecular weight of 497.43 g/mol. Its IUPAC name is 5,6-dichloro-2-[(2S)-1-[6-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]-1H-benzimidazole.

Molecular Properties

Compound Name5,6-dichloro-2-[(2S)-1-[6-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]-1H-benzimidazole
PubChem CID57392571
Molecular FormulaC24H26Cl2N8
Molecular Weight497.43 g/mol
Exact Mass496.17
IUPAC Name5,6-dichloro-2-[(2S)-1-[6-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]-1H-benzimidazole
SMILESClc1cc2nc([C@@H]3CCCN3c3cc(N4CCC(Cn5cccn5)CC4)ncn3)[nH]c2cc1Cl
InChIInChI=1S/C24H26Cl2N8/c25-17-11-19-20(12-18(17)26)31-24(30-19)21-3-1-8-34(21)23-13-22(27-15-28-23)32-9-4-16(5-10-32)14-33-7-2-6-29-33/h2,6-7,11-13,15-16,21H,1,3-5,8-10,14H2,(H,30,31)/t21-/m0/s1
InChIKeySAGWHIRLAYZHAU-NRFANRHFSA-N
XLogP5.11
TPSA78.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.43
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-2-[(2S)-1-[6-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]-1H-benzimidazole?
The IUPAC name of 5,6-dichloro-2-[(2S)-1-[6-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]-1H-benzimidazole (CID 57392571) is 5,6-dichloro-2-[(2S)-1-[6-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]-1H-benzimidazole.
What is the SMILES notation for 5,6-dichloro-2-[(2S)-1-[6-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]-1H-benzimidazole?
The canonical SMILES for 5,6-dichloro-2-[(2S)-1-[6-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]-1H-benzimidazole is Clc1cc2nc([C@@H]3CCCN3c3cc(N4CCC(Cn5cccn5)CC4)ncn3)[nH]c2cc1Cl.
What is the InChIKey of 5,6-dichloro-2-[(2S)-1-[6-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]-1H-benzimidazole?
The InChIKey is SAGWHIRLAYZHAU-NRFANRHFSA-N. The full InChI is InChI=1S/C24H26Cl2N8/c25-17-11-19-20(12-18(17)26)31-24(30-19)21-3-1-8-34(21)23-13-22(27-15-28-23)32-9-4-16(5-10-32)14-33-7-2-6-29-33/h2,6-7,11-13,15-16,21H,1,3-5,8-10,14H2,(H,30,31)/t21-/m0/s1.
What are the key properties of 5,6-dichloro-2-[(2S)-1-[6-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]-1H-benzimidazole?
5,6-dichloro-2-[(2S)-1-[6-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]-1H-benzimidazole has a molecular weight of 497.43 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dichloro-2-[(2S)-1-[6-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]-1H-benzimidazole is sourced from PubChem (CID 57392571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).