methyl 3-[[1-[2-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]piperidin-4-yl]carbamoylamino]benzoate

C25H27FN6O3 — CID 44525964

IUPACmethyl 3-[[1-[2-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]piperidin-4-yl]carbamoylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)NC2CCN(c3ccnc(NCc4ccc(F)cc4)n3)CC2)c1
InChIInChI=1S/C25H27FN6O3/c1-35-23(33)18-3-2-4-21(15-18)30-25(34)29-20-10-13-32(14-11-20)22-9-12-27-24(31-22)28-16-17-5-7-19(26)8-6-17/h2-9,12,15,20H,10-11,13-14,16H2,1H3,(H,27,28,31)(H2,29,30,34)
InChIKeyMTVOAGMGVOKANA-UHFFFAOYSA-N
MW478.53 g/mol
LogP3.80
Rot. Bonds7

About methyl 3-[[1-[2-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]piperidin-4-yl]carbamoylamino]benzoate

methyl 3-[[1-[2-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]piperidin-4-yl]carbamoylamino]benzoate (PubChem CID 44525964) has the molecular formula C25H27FN6O3 and a molecular weight of 478.53 g/mol. Its IUPAC name is methyl 3-[[1-[2-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]piperidin-4-yl]carbamoylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[1-[2-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]piperidin-4-yl]carbamoylamino]benzoate
PubChem CID44525964
Molecular FormulaC25H27FN6O3
Molecular Weight478.53 g/mol
Exact Mass478.21
IUPAC Namemethyl 3-[[1-[2-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]piperidin-4-yl]carbamoylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)NC2CCN(c3ccnc(NCc4ccc(F)cc4)n3)CC2)c1
InChIInChI=1S/C25H27FN6O3/c1-35-23(33)18-3-2-4-21(15-18)30-25(34)29-20-10-13-32(14-11-20)22-9-12-27-24(31-22)28-16-17-5-7-19(26)8-6-17/h2-9,12,15,20H,10-11,13-14,16H2,1H3,(H,27,28,31)(H2,29,30,34)
InChIKeyMTVOAGMGVOKANA-UHFFFAOYSA-N
XLogP3.80
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.53
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl 3-[[1-[2-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]piperidin-4-yl]carbamoylamino]benzoate 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 methyl 3-[[1-[2-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]piperidin-4-yl]carbamoylamino]benzoate?
The IUPAC name of methyl 3-[[1-[2-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]piperidin-4-yl]carbamoylamino]benzoate (CID 44525964) is methyl 3-[[1-[2-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]piperidin-4-yl]carbamoylamino]benzoate.
What is the SMILES notation for methyl 3-[[1-[2-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]piperidin-4-yl]carbamoylamino]benzoate?
The canonical SMILES for methyl 3-[[1-[2-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]piperidin-4-yl]carbamoylamino]benzoate is COC(=O)c1cccc(NC(=O)NC2CCN(c3ccnc(NCc4ccc(F)cc4)n3)CC2)c1.
What is the InChIKey of methyl 3-[[1-[2-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]piperidin-4-yl]carbamoylamino]benzoate?
The InChIKey is MTVOAGMGVOKANA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6O3/c1-35-23(33)18-3-2-4-21(15-18)30-25(34)29-20-10-13-32(14-11-20)22-9-12-27-24(31-22)28-16-17-5-7-19(26)8-6-17/h2-9,12,15,20H,10-11,13-14,16H2,1H3,(H,27,28,31)(H2,29,30,34).
What are the key properties of methyl 3-[[1-[2-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]piperidin-4-yl]carbamoylamino]benzoate?
methyl 3-[[1-[2-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]piperidin-4-yl]carbamoylamino]benzoate has a molecular weight of 478.53 g/mol, XLogP of 3.80, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[1-[2-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]piperidin-4-yl]carbamoylamino]benzoate is sourced from PubChem (CID 44525964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).