[4-[1-[2-[[6-(5-methoxy-6-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone

C29H31F3N8O2 — CID 129261733

IUPAC[4-[1-[2-[[6-(5-methoxy-6-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone
SMILESCOc1c(C)ncnc1-c1ccc2nc(Nc3cc(C(C)N4CCN(C(=O)C5(C(F)(F)F)CC5)CC4)ccn3)[nH]c2c1
InChIInChI=1S/C29H31F3N8O2/c1-17-25(42-3)24(35-16-34-17)20-4-5-21-22(14-20)37-27(36-21)38-23-15-19(6-9-33-23)18(2)39-10-12-40(13-11-39)26(41)28(7-8-28)29(30,31)32/h4-6,9,14-16,18H,7-8,10-13H2,1-3H3,(H2,33,36,37,38)
InChIKeyJKXNQCHVCSGYNR-UHFFFAOYSA-N
MW580.62 g/mol
LogP5.02
Rot. Bonds7

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

[4-[1-[2-[[6-(5-methoxy-6-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone (PubChem CID 129261733) has the molecular formula C29H31F3N8O2 and a molecular weight of 580.62 g/mol. Its IUPAC name is [4-[1-[2-[[6-(5-methoxy-6-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone.

Molecular Properties

Compound Name[4-[1-[2-[[6-(5-methoxy-6-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone
PubChem CID129261733
Molecular FormulaC29H31F3N8O2
Molecular Weight580.62 g/mol
Exact Mass580.25
IUPAC Name[4-[1-[2-[[6-(5-methoxy-6-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone
SMILESCOc1c(C)ncnc1-c1ccc2nc(Nc3cc(C(C)N4CCN(C(=O)C5(C(F)(F)F)CC5)CC4)ccn3)[nH]c2c1
InChIInChI=1S/C29H31F3N8O2/c1-17-25(42-3)24(35-16-34-17)20-4-5-21-22(14-20)37-27(36-21)38-23-15-19(6-9-33-23)18(2)39-10-12-40(13-11-39)26(41)28(7-8-28)29(30,31)32/h4-6,9,14-16,18H,7-8,10-13H2,1-3H3,(H2,33,36,37,38)
InChIKeyJKXNQCHVCSGYNR-UHFFFAOYSA-N
XLogP5.02
TPSA112.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.62
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [4-[1-[2-[[6-(5-methoxy-6-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[1-[2-[[6-(5-methoxy-6-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone?
The IUPAC name of [4-[1-[2-[[6-(5-methoxy-6-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone (CID 129261733) is [4-[1-[2-[[6-(5-methoxy-6-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone.
What is the SMILES notation for [4-[1-[2-[[6-(5-methoxy-6-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone?
The canonical SMILES for [4-[1-[2-[[6-(5-methoxy-6-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone is COc1c(C)ncnc1-c1ccc2nc(Nc3cc(C(C)N4CCN(C(=O)C5(C(F)(F)F)CC5)CC4)ccn3)[nH]c2c1.
What is the InChIKey of [4-[1-[2-[[6-(5-methoxy-6-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone?
The InChIKey is JKXNQCHVCSGYNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N8O2/c1-17-25(42-3)24(35-16-34-17)20-4-5-21-22(14-20)37-27(36-21)38-23-15-19(6-9-33-23)18(2)39-10-12-40(13-11-39)26(41)28(7-8-28)29(30,31)32/h4-6,9,14-16,18H,7-8,10-13H2,1-3H3,(H2,33,36,37,38).
What are the key properties of [4-[1-[2-[[6-(5-methoxy-6-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone?
[4-[1-[2-[[6-(5-methoxy-6-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone has a molecular weight of 580.62 g/mol, XLogP of 5.02, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[2-[[6-(5-methoxy-6-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone is sourced from PubChem (CID 129261733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).