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

C28H29F3N8O2 — CID 129245524

IUPAC[4-[[2-[[6-[6-(methoxymethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone
SMILESCOCc1cc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)C6(C(F)(F)F)CC6)CC5)ccn4)[nH]c3c2)ncn1
InChIInChI=1S/C28H29F3N8O2/c1-41-16-20-14-22(34-17-33-20)19-2-3-21-23(13-19)36-26(35-21)37-24-12-18(4-7-32-24)15-38-8-10-39(11-9-38)25(40)27(5-6-27)28(29,30)31/h2-4,7,12-14,17H,5-6,8-11,15-16H2,1H3,(H2,32,35,36,37)
InChIKeyXRSACBQXNLZQHC-UHFFFAOYSA-N
MW566.59 g/mol
LogP4.29
Rot. Bonds8

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

[4-[[2-[[6-[6-(methoxymethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone (PubChem CID 129245524) has the molecular formula C28H29F3N8O2 and a molecular weight of 566.59 g/mol. Its IUPAC name is [4-[[2-[[6-[6-(methoxymethyl)pyrimidin-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-(methoxymethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone
PubChem CID129245524
Molecular FormulaC28H29F3N8O2
Molecular Weight566.59 g/mol
Exact Mass566.24
IUPAC Name[4-[[2-[[6-[6-(methoxymethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone
SMILESCOCc1cc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)C6(C(F)(F)F)CC6)CC5)ccn4)[nH]c3c2)ncn1
InChIInChI=1S/C28H29F3N8O2/c1-41-16-20-14-22(34-17-33-20)19-2-3-21-23(13-19)36-26(35-21)37-24-12-18(4-7-32-24)15-38-8-10-39(11-9-38)25(40)27(5-6-27)28(29,30)31/h2-4,7,12-14,17H,5-6,8-11,15-16H2,1H3,(H2,32,35,36,37)
InChIKeyXRSACBQXNLZQHC-UHFFFAOYSA-N
XLogP4.29
TPSA112.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.59
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [4-[[2-[[6-[6-(methoxymethyl)pyrimidin-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-(methoxymethyl)pyrimidin-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-(methoxymethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone (CID 129245524) is [4-[[2-[[6-[6-(methoxymethyl)pyrimidin-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-(methoxymethyl)pyrimidin-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-(methoxymethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone is COCc1cc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)C6(C(F)(F)F)CC6)CC5)ccn4)[nH]c3c2)ncn1.
What is the InChIKey of [4-[[2-[[6-[6-(methoxymethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone?
The InChIKey is XRSACBQXNLZQHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N8O2/c1-41-16-20-14-22(34-17-33-20)19-2-3-21-23(13-19)36-26(35-21)37-24-12-18(4-7-32-24)15-38-8-10-39(11-9-38)25(40)27(5-6-27)28(29,30)31/h2-4,7,12-14,17H,5-6,8-11,15-16H2,1H3,(H2,32,35,36,37).
What are the key properties of [4-[[2-[[6-[6-(methoxymethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone?
[4-[[2-[[6-[6-(methoxymethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone has a molecular weight of 566.59 g/mol, XLogP of 4.29, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-[[6-[6-(methoxymethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone is sourced from PubChem (CID 129245524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).