[4-[[2-[[6-(6-ethoxy-5-methoxypyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone

C29H31F3N8O3 — CID 137479143

IUPAC[4-[[2-[[6-(6-ethoxy-5-methoxypyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone
SMILESCCOc1ncnc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)C6(C(F)(F)F)CC6)CC5)ccn4)[nH]c3c2)c1OC
InChIInChI=1S/C29H31F3N8O3/c1-3-43-25-24(42-2)23(34-17-35-25)19-4-5-20-21(15-19)37-27(36-20)38-22-14-18(6-9-33-22)16-39-10-12-40(13-11-39)26(41)28(7-8-28)29(30,31)32/h4-6,9,14-15,17H,3,7-8,10-13,16H2,1-2H3,(H2,33,36,37,38)
InChIKeyHYWTZNAPWVGOQG-UHFFFAOYSA-N
MW596.61 g/mol
LogP4.55
Rot. Bonds9

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

[4-[[2-[[6-(6-ethoxy-5-methoxypyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone (PubChem CID 137479143) has the molecular formula C29H31F3N8O3 and a molecular weight of 596.61 g/mol. Its IUPAC name is [4-[[2-[[6-(6-ethoxy-5-methoxypyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone.

Molecular Properties

Compound Name[4-[[2-[[6-(6-ethoxy-5-methoxypyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone
PubChem CID137479143
Molecular FormulaC29H31F3N8O3
Molecular Weight596.61 g/mol
Exact Mass596.25
IUPAC Name[4-[[2-[[6-(6-ethoxy-5-methoxypyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone
SMILESCCOc1ncnc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)C6(C(F)(F)F)CC6)CC5)ccn4)[nH]c3c2)c1OC
InChIInChI=1S/C29H31F3N8O3/c1-3-43-25-24(42-2)23(34-17-35-25)19-4-5-20-21(15-19)37-27(36-20)38-22-14-18(6-9-33-22)16-39-10-12-40(13-11-39)26(41)28(7-8-28)29(30,31)32/h4-6,9,14-15,17H,3,7-8,10-13,16H2,1-2H3,(H2,33,36,37,38)
InChIKeyHYWTZNAPWVGOQG-UHFFFAOYSA-N
XLogP4.55
TPSA121.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.61
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [4-[[2-[[6-(6-ethoxy-5-methoxypyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[2-[[6-(6-ethoxy-5-methoxypyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone?
The IUPAC name of [4-[[2-[[6-(6-ethoxy-5-methoxypyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone (CID 137479143) is [4-[[2-[[6-(6-ethoxy-5-methoxypyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone.
What is the SMILES notation for [4-[[2-[[6-(6-ethoxy-5-methoxypyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone?
The canonical SMILES for [4-[[2-[[6-(6-ethoxy-5-methoxypyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone is CCOc1ncnc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)C6(C(F)(F)F)CC6)CC5)ccn4)[nH]c3c2)c1OC.
What is the InChIKey of [4-[[2-[[6-(6-ethoxy-5-methoxypyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone?
The InChIKey is HYWTZNAPWVGOQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N8O3/c1-3-43-25-24(42-2)23(34-17-35-25)19-4-5-20-21(15-19)37-27(36-20)38-22-14-18(6-9-33-22)16-39-10-12-40(13-11-39)26(41)28(7-8-28)29(30,31)32/h4-6,9,14-15,17H,3,7-8,10-13,16H2,1-2H3,(H2,33,36,37,38).
What are the key properties of [4-[[2-[[6-(6-ethoxy-5-methoxypyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone?
[4-[[2-[[6-(6-ethoxy-5-methoxypyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone has a molecular weight of 596.61 g/mol, XLogP of 4.55, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-[[6-(6-ethoxy-5-methoxypyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone is sourced from PubChem (CID 137479143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).