benzyl N-[(3S,6R)-1-[2-amino-6-(4-amino-3-fluorophenyl)pyrimidin-4-yl]-6-methylpiperidin-3-yl]carbamate

C24H27FN6O2 — CID 70669166

IUPACbenzyl N-[(3S,6R)-1-[2-amino-6-(4-amino-3-fluorophenyl)pyrimidin-4-yl]-6-methylpiperidin-3-yl]carbamate
SMILESC[C@@H]1CC[C@H](NC(=O)OCc2ccccc2)CN1c1cc(-c2ccc(N)c(F)c2)nc(N)n1
InChIInChI=1S/C24H27FN6O2/c1-15-7-9-18(28-24(32)33-14-16-5-3-2-4-6-16)13-31(15)22-12-21(29-23(27)30-22)17-8-10-20(26)19(25)11-17/h2-6,8,10-12,15,18H,7,9,13-14,26H2,1H3,(H,28,32)(H2,27,29,30)/t15-,18+/m1/s1
InChIKeyZKXMNKOTZOAEAU-QAPCUYQASA-N
MW450.52 g/mol
LogP3.73
Rot. Bonds5

About benzyl N-[(3S,6R)-1-[2-amino-6-(4-amino-3-fluorophenyl)pyrimidin-4-yl]-6-methylpiperidin-3-yl]carbamate

benzyl N-[(3S,6R)-1-[2-amino-6-(4-amino-3-fluorophenyl)pyrimidin-4-yl]-6-methylpiperidin-3-yl]carbamate (PubChem CID 70669166) has the molecular formula C24H27FN6O2 and a molecular weight of 450.52 g/mol. Its IUPAC name is benzyl N-[(3S,6R)-1-[2-amino-6-(4-amino-3-fluorophenyl)pyrimidin-4-yl]-6-methylpiperidin-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(3S,6R)-1-[2-amino-6-(4-amino-3-fluorophenyl)pyrimidin-4-yl]-6-methylpiperidin-3-yl]carbamate
PubChem CID70669166
Molecular FormulaC24H27FN6O2
Molecular Weight450.52 g/mol
Exact Mass450.22
IUPAC Namebenzyl N-[(3S,6R)-1-[2-amino-6-(4-amino-3-fluorophenyl)pyrimidin-4-yl]-6-methylpiperidin-3-yl]carbamate
SMILESC[C@@H]1CC[C@H](NC(=O)OCc2ccccc2)CN1c1cc(-c2ccc(N)c(F)c2)nc(N)n1
InChIInChI=1S/C24H27FN6O2/c1-15-7-9-18(28-24(32)33-14-16-5-3-2-4-6-16)13-31(15)22-12-21(29-23(27)30-22)17-8-10-20(26)19(25)11-17/h2-6,8,10-12,15,18H,7,9,13-14,26H2,1H3,(H,28,32)(H2,27,29,30)/t15-,18+/m1/s1
InChIKeyZKXMNKOTZOAEAU-QAPCUYQASA-N
XLogP3.73
TPSA119.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze benzyl N-[(3S,6R)-1-[2-amino-6-(4-amino-3-fluorophenyl)pyrimidin-4-yl]-6-methylpiperidin-3-yl]carbamate 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 benzyl N-[(3S,6R)-1-[2-amino-6-(4-amino-3-fluorophenyl)pyrimidin-4-yl]-6-methylpiperidin-3-yl]carbamate?
The IUPAC name of benzyl N-[(3S,6R)-1-[2-amino-6-(4-amino-3-fluorophenyl)pyrimidin-4-yl]-6-methylpiperidin-3-yl]carbamate (CID 70669166) is benzyl N-[(3S,6R)-1-[2-amino-6-(4-amino-3-fluorophenyl)pyrimidin-4-yl]-6-methylpiperidin-3-yl]carbamate.
What is the SMILES notation for benzyl N-[(3S,6R)-1-[2-amino-6-(4-amino-3-fluorophenyl)pyrimidin-4-yl]-6-methylpiperidin-3-yl]carbamate?
The canonical SMILES for benzyl N-[(3S,6R)-1-[2-amino-6-(4-amino-3-fluorophenyl)pyrimidin-4-yl]-6-methylpiperidin-3-yl]carbamate is C[C@@H]1CC[C@H](NC(=O)OCc2ccccc2)CN1c1cc(-c2ccc(N)c(F)c2)nc(N)n1.
What is the InChIKey of benzyl N-[(3S,6R)-1-[2-amino-6-(4-amino-3-fluorophenyl)pyrimidin-4-yl]-6-methylpiperidin-3-yl]carbamate?
The InChIKey is ZKXMNKOTZOAEAU-QAPCUYQASA-N. The full InChI is InChI=1S/C24H27FN6O2/c1-15-7-9-18(28-24(32)33-14-16-5-3-2-4-6-16)13-31(15)22-12-21(29-23(27)30-22)17-8-10-20(26)19(25)11-17/h2-6,8,10-12,15,18H,7,9,13-14,26H2,1H3,(H,28,32)(H2,27,29,30)/t15-,18+/m1/s1.
What are the key properties of benzyl N-[(3S,6R)-1-[2-amino-6-(4-amino-3-fluorophenyl)pyrimidin-4-yl]-6-methylpiperidin-3-yl]carbamate?
benzyl N-[(3S,6R)-1-[2-amino-6-(4-amino-3-fluorophenyl)pyrimidin-4-yl]-6-methylpiperidin-3-yl]carbamate has a molecular weight of 450.52 g/mol, XLogP of 3.73, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(3S,6R)-1-[2-amino-6-(4-amino-3-fluorophenyl)pyrimidin-4-yl]-6-methylpiperidin-3-yl]carbamate is sourced from PubChem (CID 70669166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).