(4-methylphenyl)methyl (3S,4R)-3-fluoro-4-[(pyrazolo[1,5-a]pyrimidin-5-ylamino)methyl]piperidine-1-carboxylate

C21H24FN5O2 — CID 121415389

IUPAC(4-methylphenyl)methyl (3S,4R)-3-fluoro-4-[(pyrazolo[1,5-a]pyrimidin-5-ylamino)methyl]piperidine-1-carboxylate
SMILESCc1ccc(COC(=O)N2CC[C@H](CNc3ccn4nccc4n3)[C@H](F)C2)cc1
InChIInChI=1S/C21H24FN5O2/c1-15-2-4-16(5-3-15)14-29-21(28)26-10-7-17(18(22)13-26)12-23-19-8-11-27-20(25-19)6-9-24-27/h2-6,8-9,11,17-18H,7,10,12-14H2,1H3,(H,23,25)/t17-,18-/m1/s1
InChIKeyWYAWUGIHJFCLMN-QZTJIDSGSA-N
MW397.45 g/mol
LogP3.45
Rot. Bonds5

About (4-methylphenyl)methyl (3S,4R)-3-fluoro-4-[(pyrazolo[1,5-a]pyrimidin-5-ylamino)methyl]piperidine-1-carboxylate

(4-methylphenyl)methyl (3S,4R)-3-fluoro-4-[(pyrazolo[1,5-a]pyrimidin-5-ylamino)methyl]piperidine-1-carboxylate (PubChem CID 121415389) has the molecular formula C21H24FN5O2 and a molecular weight of 397.45 g/mol. Its IUPAC name is (4-methylphenyl)methyl (3S,4R)-3-fluoro-4-[(pyrazolo[1,5-a]pyrimidin-5-ylamino)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name(4-methylphenyl)methyl (3S,4R)-3-fluoro-4-[(pyrazolo[1,5-a]pyrimidin-5-ylamino)methyl]piperidine-1-carboxylate
PubChem CID121415389
Molecular FormulaC21H24FN5O2
Molecular Weight397.45 g/mol
Exact Mass397.19
IUPAC Name(4-methylphenyl)methyl (3S,4R)-3-fluoro-4-[(pyrazolo[1,5-a]pyrimidin-5-ylamino)methyl]piperidine-1-carboxylate
SMILESCc1ccc(COC(=O)N2CC[C@H](CNc3ccn4nccc4n3)[C@H](F)C2)cc1
InChIInChI=1S/C21H24FN5O2/c1-15-2-4-16(5-3-15)14-29-21(28)26-10-7-17(18(22)13-26)12-23-19-8-11-27-20(25-19)6-9-24-27/h2-6,8-9,11,17-18H,7,10,12-14H2,1H3,(H,23,25)/t17-,18-/m1/s1
InChIKeyWYAWUGIHJFCLMN-QZTJIDSGSA-N
XLogP3.45
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4-methylphenyl)methyl (3S,4R)-3-fluoro-4-[(pyrazolo[1,5-a]pyrimidin-5-ylamino)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 (4-methylphenyl)methyl (3S,4R)-3-fluoro-4-[(pyrazolo[1,5-a]pyrimidin-5-ylamino)methyl]piperidine-1-carboxylate?
The IUPAC name of (4-methylphenyl)methyl (3S,4R)-3-fluoro-4-[(pyrazolo[1,5-a]pyrimidin-5-ylamino)methyl]piperidine-1-carboxylate (CID 121415389) is (4-methylphenyl)methyl (3S,4R)-3-fluoro-4-[(pyrazolo[1,5-a]pyrimidin-5-ylamino)methyl]piperidine-1-carboxylate.
What is the SMILES notation for (4-methylphenyl)methyl (3S,4R)-3-fluoro-4-[(pyrazolo[1,5-a]pyrimidin-5-ylamino)methyl]piperidine-1-carboxylate?
The canonical SMILES for (4-methylphenyl)methyl (3S,4R)-3-fluoro-4-[(pyrazolo[1,5-a]pyrimidin-5-ylamino)methyl]piperidine-1-carboxylate is Cc1ccc(COC(=O)N2CC[C@H](CNc3ccn4nccc4n3)[C@H](F)C2)cc1.
What is the InChIKey of (4-methylphenyl)methyl (3S,4R)-3-fluoro-4-[(pyrazolo[1,5-a]pyrimidin-5-ylamino)methyl]piperidine-1-carboxylate?
The InChIKey is WYAWUGIHJFCLMN-QZTJIDSGSA-N. The full InChI is InChI=1S/C21H24FN5O2/c1-15-2-4-16(5-3-15)14-29-21(28)26-10-7-17(18(22)13-26)12-23-19-8-11-27-20(25-19)6-9-24-27/h2-6,8-9,11,17-18H,7,10,12-14H2,1H3,(H,23,25)/t17-,18-/m1/s1.
What are the key properties of (4-methylphenyl)methyl (3S,4R)-3-fluoro-4-[(pyrazolo[1,5-a]pyrimidin-5-ylamino)methyl]piperidine-1-carboxylate?
(4-methylphenyl)methyl (3S,4R)-3-fluoro-4-[(pyrazolo[1,5-a]pyrimidin-5-ylamino)methyl]piperidine-1-carboxylate has a molecular weight of 397.45 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)methyl (3S,4R)-3-fluoro-4-[(pyrazolo[1,5-a]pyrimidin-5-ylamino)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 121415389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).