[(1R)-1-(2-fluoro-3-pyridinyl)ethyl] 2-[4-(5-aminopyrimidin-2-yl)-1-methylpyrazol-5-yl]acetate

C17H17FN6O2 — CID 167538286

IUPAC[(1R)-1-(2-fluoro-3-pyridinyl)ethyl] 2-[4-(5-aminopyrimidin-2-yl)-1-methylpyrazol-5-yl]acetate
SMILESC[C@@H](OC(=O)Cc1c(-c2ncc(N)cn2)cnn1C)c1cccnc1F
InChIInChI=1S/C17H17FN6O2/c1-10(12-4-3-5-20-16(12)18)26-15(25)6-14-13(9-23-24(14)2)17-21-7-11(19)8-22-17/h3-5,7-10H,6,19H2,1-2H3/t10-/m1/s1
InChIKeyCISSGPKIMXFJHF-SNVBAGLBSA-N
MW356.36 g/mol
LogP1.84
Rot. Bonds5

About [(1R)-1-(2-fluoro-3-pyridinyl)ethyl] 2-[4-(5-aminopyrimidin-2-yl)-1-methylpyrazol-5-yl]acetate

[(1R)-1-(2-fluoro-3-pyridinyl)ethyl] 2-[4-(5-aminopyrimidin-2-yl)-1-methylpyrazol-5-yl]acetate (PubChem CID 167538286) has the molecular formula C17H17FN6O2 and a molecular weight of 356.36 g/mol. Its IUPAC name is [(1R)-1-(2-fluoro-3-pyridinyl)ethyl] 2-[4-(5-aminopyrimidin-2-yl)-1-methylpyrazol-5-yl]acetate.

Molecular Properties

Compound Name[(1R)-1-(2-fluoro-3-pyridinyl)ethyl] 2-[4-(5-aminopyrimidin-2-yl)-1-methylpyrazol-5-yl]acetate
PubChem CID167538286
Molecular FormulaC17H17FN6O2
Molecular Weight356.36 g/mol
Exact Mass356.14
IUPAC Name[(1R)-1-(2-fluoro-3-pyridinyl)ethyl] 2-[4-(5-aminopyrimidin-2-yl)-1-methylpyrazol-5-yl]acetate
SMILESC[C@@H](OC(=O)Cc1c(-c2ncc(N)cn2)cnn1C)c1cccnc1F
InChIInChI=1S/C17H17FN6O2/c1-10(12-4-3-5-20-16(12)18)26-15(25)6-14-13(9-23-24(14)2)17-21-7-11(19)8-22-17/h3-5,7-10H,6,19H2,1-2H3/t10-/m1/s1
InChIKeyCISSGPKIMXFJHF-SNVBAGLBSA-N
XLogP1.84
TPSA108.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.36
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze [(1R)-1-(2-fluoro-3-pyridinyl)ethyl] 2-[4-(5-aminopyrimidin-2-yl)-1-methylpyrazol-5-yl]acetate with MolForge

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Related Compounds

Prop-2-enyl 4-amino-6-methyl-1-pent-4-enylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 9994975
Prop-2-enyl 4-amino-6-methyl-1-pentylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 10086279
Prop-2-enyl 4-amino-6-methyl-1-(3-methylbut-2-enyl)pyrazolo[3,4-b]pyridine-5-carboxylate
CID 10402539
But-3-enyl 4-amino-6-methyl-1-pentylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 10403485
Ethyl 4-(pyridin-4-ylamino)pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
CID 118711842
Ethyl 4-methyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-12-carboxylate
CID 134153200
Ethyl 4-(4-fluoroanilino)-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 11151595
US10336761, Example 216
CID 135262379
2-[1-[(4-Amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]ethyl pyridine-3-carboxylate
CID 172454109
[2-(3-Methylpyrazol-1-yl)-4-pyridinyl]methyl pyridine-3-carboxylate
CID 75384154
Ethyl 4-(3-fluoroanilino)-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 76308607
Ethyl 4-[(4-methyl-2-pyridinyl)amino]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 76312302

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2-fluoro-3-pyridinyl)ethyl] 2-[4-(5-aminopyrimidin-2-yl)-1-methylpyrazol-5-yl]acetate?
The IUPAC name of [(1R)-1-(2-fluoro-3-pyridinyl)ethyl] 2-[4-(5-aminopyrimidin-2-yl)-1-methylpyrazol-5-yl]acetate (CID 167538286) is [(1R)-1-(2-fluoro-3-pyridinyl)ethyl] 2-[4-(5-aminopyrimidin-2-yl)-1-methylpyrazol-5-yl]acetate.
What is the SMILES notation for [(1R)-1-(2-fluoro-3-pyridinyl)ethyl] 2-[4-(5-aminopyrimidin-2-yl)-1-methylpyrazol-5-yl]acetate?
The canonical SMILES for [(1R)-1-(2-fluoro-3-pyridinyl)ethyl] 2-[4-(5-aminopyrimidin-2-yl)-1-methylpyrazol-5-yl]acetate is C[C@@H](OC(=O)Cc1c(-c2ncc(N)cn2)cnn1C)c1cccnc1F.
What is the InChIKey of [(1R)-1-(2-fluoro-3-pyridinyl)ethyl] 2-[4-(5-aminopyrimidin-2-yl)-1-methylpyrazol-5-yl]acetate?
The InChIKey is CISSGPKIMXFJHF-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H17FN6O2/c1-10(12-4-3-5-20-16(12)18)26-15(25)6-14-13(9-23-24(14)2)17-21-7-11(19)8-22-17/h3-5,7-10H,6,19H2,1-2H3/t10-/m1/s1.
What are the key properties of [(1R)-1-(2-fluoro-3-pyridinyl)ethyl] 2-[4-(5-aminopyrimidin-2-yl)-1-methylpyrazol-5-yl]acetate?
[(1R)-1-(2-fluoro-3-pyridinyl)ethyl] 2-[4-(5-aminopyrimidin-2-yl)-1-methylpyrazol-5-yl]acetate has a molecular weight of 356.36 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(2-fluoro-3-pyridinyl)ethyl] 2-[4-(5-aminopyrimidin-2-yl)-1-methylpyrazol-5-yl]acetate is sourced from PubChem (CID 167538286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).