tert-butyl (3S)-3-fluoro-3-[[(8-iodopyrido[4,3-d]pyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate

C18H23FIN5O2 — CID 90038030

IUPACtert-butyl (3S)-3-fluoro-3-[[(8-iodopyrido[4,3-d]pyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@](F)(CNc2ncc3cncc(I)c3n2)C1
InChIInChI=1S/C18H23FIN5O2/c1-17(2,3)27-16(26)25-6-4-5-18(19,11-25)10-23-15-22-8-12-7-21-9-13(20)14(12)24-15/h7-9H,4-6,10-11H2,1-3H3,(H,22,23,24)/t18-/m0/s1
InChIKeyJERGRCIHSGFXGU-SFHVURJKSA-N
MW487.32 g/mol
LogP3.78
Rot. Bonds3

About tert-butyl (3S)-3-fluoro-3-[[(8-iodopyrido[4,3-d]pyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate

tert-butyl (3S)-3-fluoro-3-[[(8-iodopyrido[4,3-d]pyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate (PubChem CID 90038030) has the molecular formula C18H23FIN5O2 and a molecular weight of 487.32 g/mol. Its IUPAC name is tert-butyl (3S)-3-fluoro-3-[[(8-iodopyrido[4,3-d]pyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-fluoro-3-[[(8-iodopyrido[4,3-d]pyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate
PubChem CID90038030
Molecular FormulaC18H23FIN5O2
Molecular Weight487.32 g/mol
Exact Mass487.09
IUPAC Nametert-butyl (3S)-3-fluoro-3-[[(8-iodopyrido[4,3-d]pyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@](F)(CNc2ncc3cncc(I)c3n2)C1
InChIInChI=1S/C18H23FIN5O2/c1-17(2,3)27-16(26)25-6-4-5-18(19,11-25)10-23-15-22-8-12-7-21-9-13(20)14(12)24-15/h7-9H,4-6,10-11H2,1-3H3,(H,22,23,24)/t18-/m0/s1
InChIKeyJERGRCIHSGFXGU-SFHVURJKSA-N
XLogP3.78
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.32
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl (3S)-3-fluoro-3-[[(8-iodopyrido[4,3-d]pyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate 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 tert-butyl (3S)-3-fluoro-3-[[(8-iodopyrido[4,3-d]pyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-fluoro-3-[[(8-iodopyrido[4,3-d]pyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate (CID 90038030) is tert-butyl (3S)-3-fluoro-3-[[(8-iodopyrido[4,3-d]pyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-fluoro-3-[[(8-iodopyrido[4,3-d]pyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-fluoro-3-[[(8-iodopyrido[4,3-d]pyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@](F)(CNc2ncc3cncc(I)c3n2)C1.
What is the InChIKey of tert-butyl (3S)-3-fluoro-3-[[(8-iodopyrido[4,3-d]pyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate?
The InChIKey is JERGRCIHSGFXGU-SFHVURJKSA-N. The full InChI is InChI=1S/C18H23FIN5O2/c1-17(2,3)27-16(26)25-6-4-5-18(19,11-25)10-23-15-22-8-12-7-21-9-13(20)14(12)24-15/h7-9H,4-6,10-11H2,1-3H3,(H,22,23,24)/t18-/m0/s1.
What are the key properties of tert-butyl (3S)-3-fluoro-3-[[(8-iodopyrido[4,3-d]pyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate?
tert-butyl (3S)-3-fluoro-3-[[(8-iodopyrido[4,3-d]pyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate has a molecular weight of 487.32 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-fluoro-3-[[(8-iodopyrido[4,3-d]pyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 90038030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).