(2R)-2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-N-(5-fluoro-2-pyridinyl)-3-(2-hydroxyethoxy)propanamide

C21H18ClFN6O4 — CID 57438605

IUPAC(2R)-2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-N-(5-fluoro-2-pyridinyl)-3-(2-hydroxyethoxy)propanamide
SMILESO=C(Nc1ccc(F)cn1)[C@@H](COCCO)Oc1ncnc2c1cnn2-c1ccccc1Cl
InChIInChI=1S/C21H18ClFN6O4/c22-15-3-1-2-4-16(15)29-19-14(10-27-29)21(26-12-25-19)33-17(11-32-8-7-30)20(31)28-18-6-5-13(23)9-24-18/h1-6,9-10,12,17,30H,7-8,11H2,(H,24,28,31)/t17-/m1/s1
InChIKeyVPDZTPHDUAHHPV-QGZVFWFLSA-N
MW472.86 g/mol
LogP2.40
Rot. Bonds9

About (2R)-2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-N-(5-fluoro-2-pyridinyl)-3-(2-hydroxyethoxy)propanamide

(2R)-2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-N-(5-fluoro-2-pyridinyl)-3-(2-hydroxyethoxy)propanamide (PubChem CID 57438605) has the molecular formula C21H18ClFN6O4 and a molecular weight of 472.86 g/mol. Its IUPAC name is (2R)-2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-N-(5-fluoro-2-pyridinyl)-3-(2-hydroxyethoxy)propanamide.

Molecular Properties

Compound Name(2R)-2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-N-(5-fluoro-2-pyridinyl)-3-(2-hydroxyethoxy)propanamide
PubChem CID57438605
Molecular FormulaC21H18ClFN6O4
Molecular Weight472.86 g/mol
Exact Mass472.11
IUPAC Name(2R)-2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-N-(5-fluoro-2-pyridinyl)-3-(2-hydroxyethoxy)propanamide
SMILESO=C(Nc1ccc(F)cn1)[C@@H](COCCO)Oc1ncnc2c1cnn2-c1ccccc1Cl
InChIInChI=1S/C21H18ClFN6O4/c22-15-3-1-2-4-16(15)29-19-14(10-27-29)21(26-12-25-19)33-17(11-32-8-7-30)20(31)28-18-6-5-13(23)9-24-18/h1-6,9-10,12,17,30H,7-8,11H2,(H,24,28,31)/t17-/m1/s1
InChIKeyVPDZTPHDUAHHPV-QGZVFWFLSA-N
XLogP2.40
TPSA124.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.86
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-(5-cyano-2-pyridinyl)-3-(2-hydroxyethoxy)-2-[1-(5-isocyano-2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypropanamide
CID 59279470
3-[1-[tert-butyl(dimethyl)silyl]oxypropan-2-yloxy]-2-[1-(3-chloro-2-pyridinyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-N-(5-fluoro-2-pyridinyl)propanamide
CID 76550493
2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-N-(5-methyl-2-pyridinyl)acetamide
CID 143937639
3-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-N-(5-chloro-2-pyridinyl)-2-[1-(3-cyano-2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypropanamide
CID 76550508
methyl (2S)-2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-4-methylsulfonylbutanoate
CID 59279484
methyl (2S)-3-[2-[tert-butyl(diphenyl)-λ4-sulfanyl]oxyethoxy]-2-[1-(2,3-dichlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypropanoate
CID 143937574
3-methoxy-2-(1-methoxypyrazolo[5,4-d]pyrimidin-4-yl)oxy-N-(5-methyl-2-pyridinyl)propanamide
CID 142707665
2-[1-(2-chloro-6-cyanophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-3-(1-hydroxypropan-2-yloxy)-N-(5-methyl-2-pyridinyl)propanamide
CID 76550400
N-(5-cyano-2-pyridinyl)-2-[1-(2,5-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-3-ethoxypropanamide
CID 76550410
2-[1-(3-chloro-2-pyridinyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-N-(5-methyl-2-pyridinyl)-3-[1-tri(propan-2-yl)silyloxypropan-2-yloxy]propanamide
CID 59279543
3-[1-[tert-butyl(dimethyl)silyl]oxypropan-2-yloxy]-2-[1-(3-chloro-2-pyridinyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-N-(5-cyano-2-pyridinyl)propanamide
CID 76550491
3-cyclobutyloxy-N-(5-methylpyrazin-2-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)oxypropanamide
CID 66813245

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-N-(5-fluoro-2-pyridinyl)-3-(2-hydroxyethoxy)propanamide?
The IUPAC name of (2R)-2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-N-(5-fluoro-2-pyridinyl)-3-(2-hydroxyethoxy)propanamide (CID 57438605) is (2R)-2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-N-(5-fluoro-2-pyridinyl)-3-(2-hydroxyethoxy)propanamide.
What is the SMILES notation for (2R)-2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-N-(5-fluoro-2-pyridinyl)-3-(2-hydroxyethoxy)propanamide?
The canonical SMILES for (2R)-2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-N-(5-fluoro-2-pyridinyl)-3-(2-hydroxyethoxy)propanamide is O=C(Nc1ccc(F)cn1)[C@@H](COCCO)Oc1ncnc2c1cnn2-c1ccccc1Cl.
What is the InChIKey of (2R)-2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-N-(5-fluoro-2-pyridinyl)-3-(2-hydroxyethoxy)propanamide?
The InChIKey is VPDZTPHDUAHHPV-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H18ClFN6O4/c22-15-3-1-2-4-16(15)29-19-14(10-27-29)21(26-12-25-19)33-17(11-32-8-7-30)20(31)28-18-6-5-13(23)9-24-18/h1-6,9-10,12,17,30H,7-8,11H2,(H,24,28,31)/t17-/m1/s1.
What are the key properties of (2R)-2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-N-(5-fluoro-2-pyridinyl)-3-(2-hydroxyethoxy)propanamide?
(2R)-2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-N-(5-fluoro-2-pyridinyl)-3-(2-hydroxyethoxy)propanamide has a molecular weight of 472.86 g/mol, XLogP of 2.40, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-N-(5-fluoro-2-pyridinyl)-3-(2-hydroxyethoxy)propanamide is sourced from PubChem (CID 57438605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).