5,6-dimethyl-1-[2-[4-(3-pyrrolidin-1-ylpropyl)piperazin-1-yl]pyrimidin-4-yl]benzimidazole;2,2,2-trifluoroacetic acid

C26H34F3N7O2 — CID 44529852

IUPAC5,6-dimethyl-1-[2-[4-(3-pyrrolidin-1-ylpropyl)piperazin-1-yl]pyrimidin-4-yl]benzimidazole;2,2,2-trifluoroacetic acid
SMILESCc1cc2ncn(-c3ccnc(N4CCN(CCCN5CCCC5)CC4)n3)c2cc1C.O=C(O)C(F)(F)F
InChIInChI=1S/C24H33N7.C2HF3O2/c1-19-16-21-22(17-20(19)2)31(18-26-21)23-6-7-25-24(27-23)30-14-12-29(13-15-30)11-5-10-28-8-3-4-9-28;3-2(4,5)1(6)7/h6-7,16-18H,3-5,8-15H2,1-2H3;(H,6,7)
InChIKeySBEOUNCYTDEWGG-UHFFFAOYSA-N
MW533.60 g/mol
LogP3.67
Rot. Bonds6

About 5,6-dimethyl-1-[2-[4-(3-pyrrolidin-1-ylpropyl)piperazin-1-yl]pyrimidin-4-yl]benzimidazole;2,2,2-trifluoroacetic acid

5,6-dimethyl-1-[2-[4-(3-pyrrolidin-1-ylpropyl)piperazin-1-yl]pyrimidin-4-yl]benzimidazole;2,2,2-trifluoroacetic acid (PubChem CID 44529852) has the molecular formula C26H34F3N7O2 and a molecular weight of 533.60 g/mol. Its IUPAC name is 5,6-dimethyl-1-[2-[4-(3-pyrrolidin-1-ylpropyl)piperazin-1-yl]pyrimidin-4-yl]benzimidazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5,6-dimethyl-1-[2-[4-(3-pyrrolidin-1-ylpropyl)piperazin-1-yl]pyrimidin-4-yl]benzimidazole;2,2,2-trifluoroacetic acid
PubChem CID44529852
Molecular FormulaC26H34F3N7O2
Molecular Weight533.60 g/mol
Exact Mass533.27
IUPAC Name5,6-dimethyl-1-[2-[4-(3-pyrrolidin-1-ylpropyl)piperazin-1-yl]pyrimidin-4-yl]benzimidazole;2,2,2-trifluoroacetic acid
SMILESCc1cc2ncn(-c3ccnc(N4CCN(CCCN5CCCC5)CC4)n3)c2cc1C.O=C(O)C(F)(F)F
InChIInChI=1S/C24H33N7.C2HF3O2/c1-19-16-21-22(17-20(19)2)31(18-26-21)23-6-7-25-24(27-23)30-14-12-29(13-15-30)11-5-10-28-8-3-4-9-28;3-2(4,5)1(6)7/h6-7,16-18H,3-5,8-15H2,1-2H3;(H,6,7)
InChIKeySBEOUNCYTDEWGG-UHFFFAOYSA-N
XLogP3.67
TPSA90.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.60
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-1-[2-[4-(3-pyrrolidin-1-ylpropyl)piperazin-1-yl]pyrimidin-4-yl]benzimidazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 5,6-dimethyl-1-[2-[4-(3-pyrrolidin-1-ylpropyl)piperazin-1-yl]pyrimidin-4-yl]benzimidazole;2,2,2-trifluoroacetic acid (CID 44529852) is 5,6-dimethyl-1-[2-[4-(3-pyrrolidin-1-ylpropyl)piperazin-1-yl]pyrimidin-4-yl]benzimidazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5,6-dimethyl-1-[2-[4-(3-pyrrolidin-1-ylpropyl)piperazin-1-yl]pyrimidin-4-yl]benzimidazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5,6-dimethyl-1-[2-[4-(3-pyrrolidin-1-ylpropyl)piperazin-1-yl]pyrimidin-4-yl]benzimidazole;2,2,2-trifluoroacetic acid is Cc1cc2ncn(-c3ccnc(N4CCN(CCCN5CCCC5)CC4)n3)c2cc1C.O=C(O)C(F)(F)F.
What is the InChIKey of 5,6-dimethyl-1-[2-[4-(3-pyrrolidin-1-ylpropyl)piperazin-1-yl]pyrimidin-4-yl]benzimidazole;2,2,2-trifluoroacetic acid?
The InChIKey is SBEOUNCYTDEWGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N7.C2HF3O2/c1-19-16-21-22(17-20(19)2)31(18-26-21)23-6-7-25-24(27-23)30-14-12-29(13-15-30)11-5-10-28-8-3-4-9-28;3-2(4,5)1(6)7/h6-7,16-18H,3-5,8-15H2,1-2H3;(H,6,7).
What are the key properties of 5,6-dimethyl-1-[2-[4-(3-pyrrolidin-1-ylpropyl)piperazin-1-yl]pyrimidin-4-yl]benzimidazole;2,2,2-trifluoroacetic acid?
5,6-dimethyl-1-[2-[4-(3-pyrrolidin-1-ylpropyl)piperazin-1-yl]pyrimidin-4-yl]benzimidazole;2,2,2-trifluoroacetic acid has a molecular weight of 533.60 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-1-[2-[4-(3-pyrrolidin-1-ylpropyl)piperazin-1-yl]pyrimidin-4-yl]benzimidazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44529852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).