[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

C32H38FN7O3 — CID 88993326

IUPAC[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
SMILESC=C(CCC)N(C)C(=O)OCn1c(N(C)C2CCN(c3nc4ccccc4n3Cc3ccc(F)cc3)CC2)nccc1=O
InChIInChI=1S/C32H38FN7O3/c1-5-8-23(2)36(3)32(42)43-22-40-29(41)15-18-34-30(40)37(4)26-16-19-38(20-17-26)31-35-27-9-6-7-10-28(27)39(31)21-24-11-13-25(33)14-12-24/h6-7,9-15,18,26H,2,5,8,16-17,19-22H2,1,3-4H3
InChIKeyAKLFAKJRKODJDE-UHFFFAOYSA-N
MW587.70 g/mol
LogP5.23
Rot. Bonds10

About [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

[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 (PubChem CID 88993326) has the molecular formula C32H38FN7O3 and a molecular weight of 587.70 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID88993326
Molecular FormulaC32H38FN7O3
Molecular Weight587.70 g/mol
Exact Mass587.30
IUPAC Name[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
SMILESC=C(CCC)N(C)C(=O)OCn1c(N(C)C2CCN(c3nc4ccccc4n3Cc3ccc(F)cc3)CC2)nccc1=O
InChIInChI=1S/C32H38FN7O3/c1-5-8-23(2)36(3)32(42)43-22-40-29(41)15-18-34-30(40)37(4)26-16-19-38(20-17-26)31-35-27-9-6-7-10-28(27)39(31)21-24-11-13-25(33)14-12-24/h6-7,9-15,18,26H,2,5,8,16-17,19-22H2,1,3-4H3
InChIKeyAKLFAKJRKODJDE-UHFFFAOYSA-N
XLogP5.23
TPSA88.73 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.70
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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 N-methyl-N-pent-1-en-2-ylcarbamate?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C=C(CCC)N(C)C(=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 N-methyl-N-pent-1-en-2-ylcarbamate?
The InChIKey is AKLFAKJRKODJDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38FN7O3/c1-5-8-23(2)36(3)32(42)43-22-40-29(41)15-18-34-30(40)37(4)26-16-19-38(20-17-26)31-35-27-9-6-7-10-28(27)39(31)21-24-11-13-25(33)14-12-24/h6-7,9-15,18,26H,2,5,8,16-17,19-22H2,1,3-4H3.
What are the key properties of [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?
[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 has a molecular weight of 587.70 g/mol, XLogP of 5.23, 10 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 N-methyl-N-pent-1-en-2-ylcarbamate is sourced from PubChem (CID 88993326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).