2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-5-[[2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxo-1H-pyrimidin-5-yl]methyl]-1H-pyrimidin-6-one

C49H50F2N12O2 — CID 175674931

IUPAC2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-5-[[2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxo-1H-pyrimidin-5-yl]methyl]-1H-pyrimidin-6-one
SMILESCN(c1ncc(Cc2cnc(N(C)C3CCN(c4nc5ccccc5n4Cc4ccc(F)cc4)CC3)[nH]c2=O)c(=O)[nH]1)C1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1
InChIInChI=1S/C49H50F2N12O2/c1-58(38-19-23-60(24-20-38)48-54-40-7-3-5-9-42(40)62(48)30-32-11-15-36(50)16-12-32)46-52-28-34(44(64)56-46)27-35-29-53-47(57-45(35)65)59(2)39-21-25-61(26-22-39)49-55-41-8-4-6-10-43(41)63(49)31-33-13-17-37(51)18-14-33/h3-18,28-29,38-39H,19-27,30-31H2,1-2H3,(H,52,56,64)(H,53,57,65)
InChIKeyBPLFKBDBSQCORI-UHFFFAOYSA-N
MW877.02 g/mol
LogP6.73
Rot. Bonds12

About 2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-5-[[2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxo-1H-pyrimidin-5-yl]methyl]-1H-pyrimidin-6-one

2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-5-[[2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxo-1H-pyrimidin-5-yl]methyl]-1H-pyrimidin-6-one (PubChem CID 175674931) has the molecular formula C49H50F2N12O2 and a molecular weight of 877.02 g/mol. Its IUPAC name is 2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-5-[[2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxo-1H-pyrimidin-5-yl]methyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-5-[[2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxo-1H-pyrimidin-5-yl]methyl]-1H-pyrimidin-6-one
PubChem CID175674931
Molecular FormulaC49H50F2N12O2
Molecular Weight877.02 g/mol
Exact Mass876.41
IUPAC Name2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-5-[[2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxo-1H-pyrimidin-5-yl]methyl]-1H-pyrimidin-6-one
SMILESCN(c1ncc(Cc2cnc(N(C)C3CCN(c4nc5ccccc5n4Cc4ccc(F)cc4)CC3)[nH]c2=O)c(=O)[nH]1)C1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1
InChIInChI=1S/C49H50F2N12O2/c1-58(38-19-23-60(24-20-38)48-54-40-7-3-5-9-42(40)62(48)30-32-11-15-36(50)16-12-32)46-52-28-34(44(64)56-46)27-35-29-53-47(57-45(35)65)59(2)39-21-25-61(26-22-39)49-55-41-8-4-6-10-43(41)63(49)31-33-13-17-37(51)18-14-33/h3-18,28-29,38-39H,19-27,30-31H2,1-2H3,(H,52,56,64)(H,53,57,65)
InChIKeyBPLFKBDBSQCORI-UHFFFAOYSA-N
XLogP6.73
TPSA140.10 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500877.02
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-5-[[2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxo-1H-pyrimidin-5-yl]methyl]-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-5-[[2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxo-1H-pyrimidin-5-yl]methyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-5-[[2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxo-1H-pyrimidin-5-yl]methyl]-1H-pyrimidin-6-one (CID 175674931) is 2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-5-[[2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxo-1H-pyrimidin-5-yl]methyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-5-[[2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxo-1H-pyrimidin-5-yl]methyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-5-[[2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxo-1H-pyrimidin-5-yl]methyl]-1H-pyrimidin-6-one is CN(c1ncc(Cc2cnc(N(C)C3CCN(c4nc5ccccc5n4Cc4ccc(F)cc4)CC3)[nH]c2=O)c(=O)[nH]1)C1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1.
What is the InChIKey of 2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-5-[[2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxo-1H-pyrimidin-5-yl]methyl]-1H-pyrimidin-6-one?
The InChIKey is BPLFKBDBSQCORI-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H50F2N12O2/c1-58(38-19-23-60(24-20-38)48-54-40-7-3-5-9-42(40)62(48)30-32-11-15-36(50)16-12-32)46-52-28-34(44(64)56-46)27-35-29-53-47(57-45(35)65)59(2)39-21-25-61(26-22-39)49-55-41-8-4-6-10-43(41)63(49)31-33-13-17-37(51)18-14-33/h3-18,28-29,38-39H,19-27,30-31H2,1-2H3,(H,52,56,64)(H,53,57,65).
What are the key properties of 2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-5-[[2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxo-1H-pyrimidin-5-yl]methyl]-1H-pyrimidin-6-one?
2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-5-[[2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxo-1H-pyrimidin-5-yl]methyl]-1H-pyrimidin-6-one has a molecular weight of 877.02 g/mol, XLogP of 6.73, 12 rotatable bonds, 2 hydrogen bond donors, and 12 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]-5-[[2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxo-1H-pyrimidin-5-yl]methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 175674931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).