5-fluoro-4-N-[[(3S)-1-methylpiperidin-3-yl]methyl]-2-N-[3-(1,3-oxazol-5-yl)phenyl]pyrimidine-2,4-diamine

C20H23FN6O — CID 122180038

IUPAC5-fluoro-4-N-[[(3S)-1-methylpiperidin-3-yl]methyl]-2-N-[3-(1,3-oxazol-5-yl)phenyl]pyrimidine-2,4-diamine
SMILESCN1CCC[C@@H](CNc2nc(Nc3cccc(-c4cnco4)c3)ncc2F)C1
InChIInChI=1S/C20H23FN6O/c1-27-7-3-4-14(12-27)9-23-19-17(21)10-24-20(26-19)25-16-6-2-5-15(8-16)18-11-22-13-28-18/h2,5-6,8,10-11,13-14H,3-4,7,9,12H2,1H3,(H2,23,24,25,26)/t14-/m0/s1
InChIKeyZIRISSYSCWJEGP-AWEZNQCLSA-N
MW382.44 g/mol
LogP3.77
Rot. Bonds6

About 5-fluoro-4-N-[[(3S)-1-methylpiperidin-3-yl]methyl]-2-N-[3-(1,3-oxazol-5-yl)phenyl]pyrimidine-2,4-diamine

5-fluoro-4-N-[[(3S)-1-methylpiperidin-3-yl]methyl]-2-N-[3-(1,3-oxazol-5-yl)phenyl]pyrimidine-2,4-diamine (PubChem CID 122180038) has the molecular formula C20H23FN6O and a molecular weight of 382.44 g/mol. Its IUPAC name is 5-fluoro-4-N-[[(3S)-1-methylpiperidin-3-yl]methyl]-2-N-[3-(1,3-oxazol-5-yl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-fluoro-4-N-[[(3S)-1-methylpiperidin-3-yl]methyl]-2-N-[3-(1,3-oxazol-5-yl)phenyl]pyrimidine-2,4-diamine
PubChem CID122180038
Molecular FormulaC20H23FN6O
Molecular Weight382.44 g/mol
Exact Mass382.19
IUPAC Name5-fluoro-4-N-[[(3S)-1-methylpiperidin-3-yl]methyl]-2-N-[3-(1,3-oxazol-5-yl)phenyl]pyrimidine-2,4-diamine
SMILESCN1CCC[C@@H](CNc2nc(Nc3cccc(-c4cnco4)c3)ncc2F)C1
InChIInChI=1S/C20H23FN6O/c1-27-7-3-4-14(12-27)9-23-19-17(21)10-24-20(26-19)25-16-6-2-5-15(8-16)18-11-22-13-28-18/h2,5-6,8,10-11,13-14H,3-4,7,9,12H2,1H3,(H2,23,24,25,26)/t14-/m0/s1
InChIKeyZIRISSYSCWJEGP-AWEZNQCLSA-N
XLogP3.77
TPSA79.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-fluoro-4-N-[[(3S)-1-methylpiperidin-3-yl]methyl]-2-N-[3-(1,3-oxazol-5-yl)phenyl]pyrimidine-2,4-diamine 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 5-fluoro-4-N-[[(3S)-1-methylpiperidin-3-yl]methyl]-2-N-[3-(1,3-oxazol-5-yl)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-fluoro-4-N-[[(3S)-1-methylpiperidin-3-yl]methyl]-2-N-[3-(1,3-oxazol-5-yl)phenyl]pyrimidine-2,4-diamine (CID 122180038) is 5-fluoro-4-N-[[(3S)-1-methylpiperidin-3-yl]methyl]-2-N-[3-(1,3-oxazol-5-yl)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-fluoro-4-N-[[(3S)-1-methylpiperidin-3-yl]methyl]-2-N-[3-(1,3-oxazol-5-yl)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-fluoro-4-N-[[(3S)-1-methylpiperidin-3-yl]methyl]-2-N-[3-(1,3-oxazol-5-yl)phenyl]pyrimidine-2,4-diamine is CN1CCC[C@@H](CNc2nc(Nc3cccc(-c4cnco4)c3)ncc2F)C1.
What is the InChIKey of 5-fluoro-4-N-[[(3S)-1-methylpiperidin-3-yl]methyl]-2-N-[3-(1,3-oxazol-5-yl)phenyl]pyrimidine-2,4-diamine?
The InChIKey is ZIRISSYSCWJEGP-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H23FN6O/c1-27-7-3-4-14(12-27)9-23-19-17(21)10-24-20(26-19)25-16-6-2-5-15(8-16)18-11-22-13-28-18/h2,5-6,8,10-11,13-14H,3-4,7,9,12H2,1H3,(H2,23,24,25,26)/t14-/m0/s1.
What are the key properties of 5-fluoro-4-N-[[(3S)-1-methylpiperidin-3-yl]methyl]-2-N-[3-(1,3-oxazol-5-yl)phenyl]pyrimidine-2,4-diamine?
5-fluoro-4-N-[[(3S)-1-methylpiperidin-3-yl]methyl]-2-N-[3-(1,3-oxazol-5-yl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 382.44 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-N-[[(3S)-1-methylpiperidin-3-yl]methyl]-2-N-[3-(1,3-oxazol-5-yl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 122180038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).