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

C30H34N8O2 — CID 137479147

IUPACcyclopropyl-[4-[[2-[[6-(2-morpholin-4-yl-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]methanone
SMILESO=C(C1CC1)N1CCN(Cc2ccnc(Nc3nc4ccc(-c5ccnc(N6CCOCC6)c5)cc4[nH]3)c2)CC1
InChIInChI=1S/C30H34N8O2/c39-29(22-1-2-22)38-11-9-36(10-12-38)20-21-5-7-31-27(17-21)35-30-33-25-4-3-23(18-26(25)34-30)24-6-8-32-28(19-24)37-13-15-40-16-14-37/h3-8,17-19,22H,1-2,9-16,20H2,(H2,31,33,34,35)
InChIKeyVTQIYOTUUOQQJP-UHFFFAOYSA-N
MW538.66 g/mol
LogP3.65
Rot. Bonds7

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

cyclopropyl-[4-[[2-[[6-(2-morpholin-4-yl-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]methanone (PubChem CID 137479147) has the molecular formula C30H34N8O2 and a molecular weight of 538.66 g/mol. Its IUPAC name is cyclopropyl-[4-[[2-[[6-(2-morpholin-4-yl-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[4-[[2-[[6-(2-morpholin-4-yl-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]methanone
PubChem CID137479147
Molecular FormulaC30H34N8O2
Molecular Weight538.66 g/mol
Exact Mass538.28
IUPAC Namecyclopropyl-[4-[[2-[[6-(2-morpholin-4-yl-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]methanone
SMILESO=C(C1CC1)N1CCN(Cc2ccnc(Nc3nc4ccc(-c5ccnc(N6CCOCC6)c5)cc4[nH]3)c2)CC1
InChIInChI=1S/C30H34N8O2/c39-29(22-1-2-22)38-11-9-36(10-12-38)20-21-5-7-31-27(17-21)35-30-33-25-4-3-23(18-26(25)34-30)24-6-8-32-28(19-24)37-13-15-40-16-14-37/h3-8,17-19,22H,1-2,9-16,20H2,(H2,31,33,34,35)
InChIKeyVTQIYOTUUOQQJP-UHFFFAOYSA-N
XLogP3.65
TPSA102.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.66
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[4-[[2-[[6-(2-morpholin-4-yl-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]methanone?
The IUPAC name of cyclopropyl-[4-[[2-[[6-(2-morpholin-4-yl-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]methanone (CID 137479147) is cyclopropyl-[4-[[2-[[6-(2-morpholin-4-yl-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]methanone.
What is the SMILES notation for cyclopropyl-[4-[[2-[[6-(2-morpholin-4-yl-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]methanone?
The canonical SMILES for cyclopropyl-[4-[[2-[[6-(2-morpholin-4-yl-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]methanone is O=C(C1CC1)N1CCN(Cc2ccnc(Nc3nc4ccc(-c5ccnc(N6CCOCC6)c5)cc4[nH]3)c2)CC1.
What is the InChIKey of cyclopropyl-[4-[[2-[[6-(2-morpholin-4-yl-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]methanone?
The InChIKey is VTQIYOTUUOQQJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N8O2/c39-29(22-1-2-22)38-11-9-36(10-12-38)20-21-5-7-31-27(17-21)35-30-33-25-4-3-23(18-26(25)34-30)24-6-8-32-28(19-24)37-13-15-40-16-14-37/h3-8,17-19,22H,1-2,9-16,20H2,(H2,31,33,34,35).
What are the key properties of cyclopropyl-[4-[[2-[[6-(2-morpholin-4-yl-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]methanone?
cyclopropyl-[4-[[2-[[6-(2-morpholin-4-yl-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]methanone has a molecular weight of 538.66 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[4-[[2-[[6-(2-morpholin-4-yl-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 137479147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).