cyclopropyl-[4-[[2-[[6-(5-fluoro-2-methoxy-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]methanone

C27H28FN7O2 — CID 129245375

IUPACcyclopropyl-[4-[[2-[[6-(5-fluoro-2-methoxy-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]methanone
SMILESCOc1cc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)C6CC6)CC5)ccn4)[nH]c3c2)c(F)cn1
InChIInChI=1S/C27H28FN7O2/c1-37-25-14-20(21(28)15-30-25)19-4-5-22-23(13-19)32-27(31-22)33-24-12-17(6-7-29-24)16-34-8-10-35(11-9-34)26(36)18-2-3-18/h4-7,12-15,18H,2-3,8-11,16H2,1H3,(H2,29,31,32,33)
InChIKeyNTOCHHFWXPYLDH-UHFFFAOYSA-N
MW501.57 g/mol
LogP3.97
Rot. Bonds7

About cyclopropyl-[4-[[2-[[6-(5-fluoro-2-methoxy-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]methanone

cyclopropyl-[4-[[2-[[6-(5-fluoro-2-methoxy-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]methanone (PubChem CID 129245375) has the molecular formula C27H28FN7O2 and a molecular weight of 501.57 g/mol. Its IUPAC name is cyclopropyl-[4-[[2-[[6-(5-fluoro-2-methoxy-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[4-[[2-[[6-(5-fluoro-2-methoxy-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]methanone
PubChem CID129245375
Molecular FormulaC27H28FN7O2
Molecular Weight501.57 g/mol
Exact Mass501.23
IUPAC Namecyclopropyl-[4-[[2-[[6-(5-fluoro-2-methoxy-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]methanone
SMILESCOc1cc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)C6CC6)CC5)ccn4)[nH]c3c2)c(F)cn1
InChIInChI=1S/C27H28FN7O2/c1-37-25-14-20(21(28)15-30-25)19-4-5-22-23(13-19)32-27(31-22)33-24-12-17(6-7-29-24)16-34-8-10-35(11-9-34)26(36)18-2-3-18/h4-7,12-15,18H,2-3,8-11,16H2,1H3,(H2,29,31,32,33)
InChIKeyNTOCHHFWXPYLDH-UHFFFAOYSA-N
XLogP3.97
TPSA99.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.57
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[4-[[2-[[6-(5-fluoro-2-methoxy-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]methanone?
The IUPAC name of cyclopropyl-[4-[[2-[[6-(5-fluoro-2-methoxy-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]methanone (CID 129245375) is cyclopropyl-[4-[[2-[[6-(5-fluoro-2-methoxy-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]methanone.
What is the SMILES notation for cyclopropyl-[4-[[2-[[6-(5-fluoro-2-methoxy-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]methanone?
The canonical SMILES for cyclopropyl-[4-[[2-[[6-(5-fluoro-2-methoxy-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]methanone is COc1cc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)C6CC6)CC5)ccn4)[nH]c3c2)c(F)cn1.
What is the InChIKey of cyclopropyl-[4-[[2-[[6-(5-fluoro-2-methoxy-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]methanone?
The InChIKey is NTOCHHFWXPYLDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN7O2/c1-37-25-14-20(21(28)15-30-25)19-4-5-22-23(13-19)32-27(31-22)33-24-12-17(6-7-29-24)16-34-8-10-35(11-9-34)26(36)18-2-3-18/h4-7,12-15,18H,2-3,8-11,16H2,1H3,(H2,29,31,32,33).
What are the key properties of cyclopropyl-[4-[[2-[[6-(5-fluoro-2-methoxy-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]methanone?
cyclopropyl-[4-[[2-[[6-(5-fluoro-2-methoxy-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]methanone has a molecular weight of 501.57 g/mol, XLogP of 3.97, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[4-[[2-[[6-(5-fluoro-2-methoxy-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 129245375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).