cyclopropyl-[4-[1-[2-[[6-(2-propan-2-ylpyrazol-3-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]methanone

C28H34N8O — CID 129261361

IUPACcyclopropyl-[4-[1-[2-[[6-(2-propan-2-ylpyrazol-3-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]methanone
SMILESCC(c1ccnc(Nc2nc3ccc(-c4ccnn4C(C)C)cc3[nH]2)c1)N1CCN(C(=O)C2CC2)CC1
InChIInChI=1S/C28H34N8O/c1-18(2)36-25(9-11-30-36)22-6-7-23-24(16-22)32-28(31-23)33-26-17-21(8-10-29-26)19(3)34-12-14-35(15-13-34)27(37)20-4-5-20/h6-11,16-20H,4-5,12-15H2,1-3H3,(H2,29,31,32,33)
InChIKeyBVPXXNHJTGVXEY-UHFFFAOYSA-N
MW498.64 g/mol
LogP4.76
Rot. Bonds7

About cyclopropyl-[4-[1-[2-[[6-(2-propan-2-ylpyrazol-3-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]methanone

cyclopropyl-[4-[1-[2-[[6-(2-propan-2-ylpyrazol-3-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]methanone (PubChem CID 129261361) has the molecular formula C28H34N8O and a molecular weight of 498.64 g/mol. Its IUPAC name is cyclopropyl-[4-[1-[2-[[6-(2-propan-2-ylpyrazol-3-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[4-[1-[2-[[6-(2-propan-2-ylpyrazol-3-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]methanone
PubChem CID129261361
Molecular FormulaC28H34N8O
Molecular Weight498.64 g/mol
Exact Mass498.29
IUPAC Namecyclopropyl-[4-[1-[2-[[6-(2-propan-2-ylpyrazol-3-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]methanone
SMILESCC(c1ccnc(Nc2nc3ccc(-c4ccnn4C(C)C)cc3[nH]2)c1)N1CCN(C(=O)C2CC2)CC1
InChIInChI=1S/C28H34N8O/c1-18(2)36-25(9-11-30-36)22-6-7-23-24(16-22)32-28(31-23)33-26-17-21(8-10-29-26)19(3)34-12-14-35(15-13-34)27(37)20-4-5-20/h6-11,16-20H,4-5,12-15H2,1-3H3,(H2,29,31,32,33)
InChIKeyBVPXXNHJTGVXEY-UHFFFAOYSA-N
XLogP4.76
TPSA94.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.64
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[4-[1-[2-[[6-(2-propan-2-ylpyrazol-3-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]methanone?
The IUPAC name of cyclopropyl-[4-[1-[2-[[6-(2-propan-2-ylpyrazol-3-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]methanone (CID 129261361) is cyclopropyl-[4-[1-[2-[[6-(2-propan-2-ylpyrazol-3-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]methanone.
What is the SMILES notation for cyclopropyl-[4-[1-[2-[[6-(2-propan-2-ylpyrazol-3-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]methanone?
The canonical SMILES for cyclopropyl-[4-[1-[2-[[6-(2-propan-2-ylpyrazol-3-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]methanone is CC(c1ccnc(Nc2nc3ccc(-c4ccnn4C(C)C)cc3[nH]2)c1)N1CCN(C(=O)C2CC2)CC1.
What is the InChIKey of cyclopropyl-[4-[1-[2-[[6-(2-propan-2-ylpyrazol-3-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]methanone?
The InChIKey is BVPXXNHJTGVXEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N8O/c1-18(2)36-25(9-11-30-36)22-6-7-23-24(16-22)32-28(31-23)33-26-17-21(8-10-29-26)19(3)34-12-14-35(15-13-34)27(37)20-4-5-20/h6-11,16-20H,4-5,12-15H2,1-3H3,(H2,29,31,32,33).
What are the key properties of cyclopropyl-[4-[1-[2-[[6-(2-propan-2-ylpyrazol-3-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]methanone?
cyclopropyl-[4-[1-[2-[[6-(2-propan-2-ylpyrazol-3-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]methanone has a molecular weight of 498.64 g/mol, XLogP of 4.76, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[4-[1-[2-[[6-(2-propan-2-ylpyrazol-3-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]methanone is sourced from PubChem (CID 129261361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).