6-fluoro-5-methoxy-1-methyl-3-[[4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)cyclohexyl]methyl]benzimidazol-2-one

C25H31FN6O3 — CID 66556127

IUPAC6-fluoro-5-methoxy-1-methyl-3-[[4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)cyclohexyl]methyl]benzimidazol-2-one
SMILESCOc1cc2c(cc1F)n(C)c(=O)n2CC1CCC(C(=O)N2CCN(c3ncccn3)CC2)CC1
InChIInChI=1S/C25H31FN6O3/c1-29-20-14-19(26)22(35-2)15-21(20)32(25(29)34)16-17-4-6-18(7-5-17)23(33)30-10-12-31(13-11-30)24-27-8-3-9-28-24/h3,8-9,14-15,17-18H,4-7,10-13,16H2,1-2H3
InChIKeyLGQDQZMHRSFFRB-UHFFFAOYSA-N
MW482.56 g/mol
LogP2.43
Rot. Bonds5

About 6-fluoro-5-methoxy-1-methyl-3-[[4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)cyclohexyl]methyl]benzimidazol-2-one

6-fluoro-5-methoxy-1-methyl-3-[[4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)cyclohexyl]methyl]benzimidazol-2-one (PubChem CID 66556127) has the molecular formula C25H31FN6O3 and a molecular weight of 482.56 g/mol. Its IUPAC name is 6-fluoro-5-methoxy-1-methyl-3-[[4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)cyclohexyl]methyl]benzimidazol-2-one.

Molecular Properties

Compound Name6-fluoro-5-methoxy-1-methyl-3-[[4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)cyclohexyl]methyl]benzimidazol-2-one
PubChem CID66556127
Molecular FormulaC25H31FN6O3
Molecular Weight482.56 g/mol
Exact Mass482.24
IUPAC Name6-fluoro-5-methoxy-1-methyl-3-[[4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)cyclohexyl]methyl]benzimidazol-2-one
SMILESCOc1cc2c(cc1F)n(C)c(=O)n2CC1CCC(C(=O)N2CCN(c3ncccn3)CC2)CC1
InChIInChI=1S/C25H31FN6O3/c1-29-20-14-19(26)22(35-2)15-21(20)32(25(29)34)16-17-4-6-18(7-5-17)23(33)30-10-12-31(13-11-30)24-27-8-3-9-28-24/h3,8-9,14-15,17-18H,4-7,10-13,16H2,1-2H3
InChIKeyLGQDQZMHRSFFRB-UHFFFAOYSA-N
XLogP2.43
TPSA85.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.56
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 6-fluoro-5-methoxy-1-methyl-3-[[4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)cyclohexyl]methyl]benzimidazol-2-one with MolForge

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Related Compounds

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CID 44564569
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CID 44565077
CID 44565078
CID 44565078
CID 44565133
CID 44565133
CID 44565183
CID 44565183
CID 44565184
CID 44565184
CID 3234529
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CID 44425804
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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-5-methoxy-1-methyl-3-[[4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)cyclohexyl]methyl]benzimidazol-2-one?
The IUPAC name of 6-fluoro-5-methoxy-1-methyl-3-[[4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)cyclohexyl]methyl]benzimidazol-2-one (CID 66556127) is 6-fluoro-5-methoxy-1-methyl-3-[[4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)cyclohexyl]methyl]benzimidazol-2-one.
What is the SMILES notation for 6-fluoro-5-methoxy-1-methyl-3-[[4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)cyclohexyl]methyl]benzimidazol-2-one?
The canonical SMILES for 6-fluoro-5-methoxy-1-methyl-3-[[4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)cyclohexyl]methyl]benzimidazol-2-one is COc1cc2c(cc1F)n(C)c(=O)n2CC1CCC(C(=O)N2CCN(c3ncccn3)CC2)CC1.
What is the InChIKey of 6-fluoro-5-methoxy-1-methyl-3-[[4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)cyclohexyl]methyl]benzimidazol-2-one?
The InChIKey is LGQDQZMHRSFFRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN6O3/c1-29-20-14-19(26)22(35-2)15-21(20)32(25(29)34)16-17-4-6-18(7-5-17)23(33)30-10-12-31(13-11-30)24-27-8-3-9-28-24/h3,8-9,14-15,17-18H,4-7,10-13,16H2,1-2H3.
What are the key properties of 6-fluoro-5-methoxy-1-methyl-3-[[4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)cyclohexyl]methyl]benzimidazol-2-one?
6-fluoro-5-methoxy-1-methyl-3-[[4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)cyclohexyl]methyl]benzimidazol-2-one has a molecular weight of 482.56 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-5-methoxy-1-methyl-3-[[4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)cyclohexyl]methyl]benzimidazol-2-one is sourced from PubChem (CID 66556127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).