[2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidin-1-yl]methyl butanoate

C29H33FN6O3 — CID 50906602

IUPAC[2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidin-1-yl]methyl butanoate
SMILESCCCC(=O)OCn1c(N(C)C2CCN(c3nc4ccccc4n3Cc3ccc(F)cc3)CC2)nccc1=O
InChIInChI=1S/C29H33FN6O3/c1-3-6-27(38)39-20-36-26(37)13-16-31-28(36)33(2)23-14-17-34(18-15-23)29-32-24-7-4-5-8-25(24)35(29)19-21-9-11-22(30)12-10-21/h4-5,7-13,16,23H,3,6,14-15,17-20H2,1-2H3
InChIKeyMTHMEOHRVLBMIJ-UHFFFAOYSA-N
MW532.62 g/mol
LogP4.19
Rot. Bonds9

About [2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidin-1-yl]methyl butanoate

[2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidin-1-yl]methyl butanoate (PubChem CID 50906602) has the molecular formula C29H33FN6O3 and a molecular weight of 532.62 g/mol. Its IUPAC name is [2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidin-1-yl]methyl butanoate.

Molecular Properties

Compound Name[2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidin-1-yl]methyl butanoate
PubChem CID50906602
Molecular FormulaC29H33FN6O3
Molecular Weight532.62 g/mol
Exact Mass532.26
IUPAC Name[2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidin-1-yl]methyl butanoate
SMILESCCCC(=O)OCn1c(N(C)C2CCN(c3nc4ccccc4n3Cc3ccc(F)cc3)CC2)nccc1=O
InChIInChI=1S/C29H33FN6O3/c1-3-6-27(38)39-20-36-26(37)13-16-31-28(36)33(2)23-14-17-34(18-15-23)29-32-24-7-4-5-8-25(24)35(29)19-21-9-11-22(30)12-10-21/h4-5,7-13,16,23H,3,6,14-15,17-20H2,1-2H3
InChIKeyMTHMEOHRVLBMIJ-UHFFFAOYSA-N
XLogP4.19
TPSA85.49 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.62
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

[2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidin-1-yl]methyl N-methyl-N-pent-1-en-2-ylcarbamate
CID 88993326
[2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidin-1-yl]methyl 2,2-dimethylpropanoate
CID 58096707
[1-[2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidin-1-yl]-2-methylpropyl] butanoate
CID 58096714
2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidine-1-carboxamide
CID 123348502
[2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidin-1-yl]methyl 1-(2-aminoacetyl)pyrrolidine-2-carboxylate
CID 58096514
2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-3-(2,2,3,3-tetramethylbutanoyl)pyrimidin-4-one
CID 130218232
3-(cyclohexanecarbonyl)-2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]pyrimidin-4-one
CID 58579319
2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-3-(2,2,4-trimethylhexanoyl)pyrimidin-4-one
CID 123361026
2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]pyrimidin-4-one
CID 58579090
2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-3-[1-[hydroxy(sulfanyl)phosphinothioyl]oxy-2-methylpropyl]pyrimidin-4-one
CID 155014230
[1-[2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidin-1-yl]-2-methylpropyl] N-(2,3-dimethylbutan-2-yl)-N-ethylcarbamate
CID 155014263
1-[2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidin-1-yl]ethyl N-(2-methylbutan-2-yl)-N-(2-methylbutyl)carbamate
CID 91421616

Frequently Asked Questions

What is the IUPAC name of [2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidin-1-yl]methyl butanoate?
The IUPAC name of [2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidin-1-yl]methyl butanoate (CID 50906602) is [2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidin-1-yl]methyl butanoate.
What is the SMILES notation for [2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidin-1-yl]methyl butanoate?
The canonical SMILES for [2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidin-1-yl]methyl butanoate is CCCC(=O)OCn1c(N(C)C2CCN(c3nc4ccccc4n3Cc3ccc(F)cc3)CC2)nccc1=O.
What is the InChIKey of [2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidin-1-yl]methyl butanoate?
The InChIKey is MTHMEOHRVLBMIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN6O3/c1-3-6-27(38)39-20-36-26(37)13-16-31-28(36)33(2)23-14-17-34(18-15-23)29-32-24-7-4-5-8-25(24)35(29)19-21-9-11-22(30)12-10-21/h4-5,7-13,16,23H,3,6,14-15,17-20H2,1-2H3.
What are the key properties of [2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidin-1-yl]methyl butanoate?
[2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidin-1-yl]methyl butanoate has a molecular weight of 532.62 g/mol, XLogP of 4.19, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidin-1-yl]methyl butanoate is sourced from PubChem (CID 50906602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).