(2S)-N-(5-cyano-2-pyridinyl)-3-(2-hydroxyethoxy)-2-[1-(5-isocyano-2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypropanamide

C24H20N8O4 — CID 59279470

IUPAC(2S)-N-(5-cyano-2-pyridinyl)-3-(2-hydroxyethoxy)-2-[1-(5-isocyano-2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypropanamide
SMILES[C-]#[N+]c1ccc(C)c(-n2ncc3c(O[C@@H](COCCO)C(=O)Nc4ccc(C#N)cn4)ncnc32)c1
InChIInChI=1S/C24H20N8O4/c1-15-3-5-17(26-2)9-19(15)32-22-18(12-30-32)24(29-14-28-22)36-20(13-35-8-7-33)23(34)31-21-6-4-16(10-25)11-27-21/h3-6,9,11-12,14,20,33H,7-8,13H2,1H3,(H,27,31,34)/t20-/m0/s1
InChIKeyDFKFEVNWPFIAJH-FQEVSTJZSA-N
MW484.48 g/mol
LogP2.34
Rot. Bonds9

About (2S)-N-(5-cyano-2-pyridinyl)-3-(2-hydroxyethoxy)-2-[1-(5-isocyano-2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypropanamide

(2S)-N-(5-cyano-2-pyridinyl)-3-(2-hydroxyethoxy)-2-[1-(5-isocyano-2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypropanamide (PubChem CID 59279470) has the molecular formula C24H20N8O4 and a molecular weight of 484.48 g/mol. Its IUPAC name is (2S)-N-(5-cyano-2-pyridinyl)-3-(2-hydroxyethoxy)-2-[1-(5-isocyano-2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypropanamide.

Molecular Properties

Compound Name(2S)-N-(5-cyano-2-pyridinyl)-3-(2-hydroxyethoxy)-2-[1-(5-isocyano-2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypropanamide
PubChem CID59279470
Molecular FormulaC24H20N8O4
Molecular Weight484.48 g/mol
Exact Mass484.16
IUPAC Name(2S)-N-(5-cyano-2-pyridinyl)-3-(2-hydroxyethoxy)-2-[1-(5-isocyano-2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypropanamide
SMILES[C-]#[N+]c1ccc(C)c(-n2ncc3c(O[C@@H](COCCO)C(=O)Nc4ccc(C#N)cn4)ncnc32)c1
InChIInChI=1S/C24H20N8O4/c1-15-3-5-17(26-2)9-19(15)32-22-18(12-30-32)24(29-14-28-22)36-20(13-35-8-7-33)23(34)31-21-6-4-16(10-25)11-27-21/h3-6,9,11-12,14,20,33H,7-8,13H2,1H3,(H,27,31,34)/t20-/m0/s1
InChIKeyDFKFEVNWPFIAJH-FQEVSTJZSA-N
XLogP2.34
TPSA152.43 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.48
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

N-(5-cyano-2-pyridinyl)-2-[1-(2,5-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-3-ethoxypropanamide
CID 76550410
(2R)-2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-N-(5-fluoro-2-pyridinyl)-3-(2-hydroxyethoxy)propanamide
CID 57438605
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
3-methoxy-2-(1-methoxypyrazolo[5,4-d]pyrimidin-4-yl)oxy-N-(5-methyl-2-pyridinyl)propanamide
CID 142707665
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
N-(5-methyl-2-pyridinyl)-2-[1-(4-methylthiophen-3-yl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-3-[1-tri(propan-2-yl)silyloxypropan-2-yloxy]propanamide
CID 59279457
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-cyclobutyloxy-N-(5-methylpyrazin-2-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)oxypropanamide
CID 66813245
(E)-2-[1-(2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-N-(5-methyl-2-pyridinyl)-3-propan-2-yloxyprop-2-enamide
CID 163802576
(2S)-2-[[6-(3-chloro-2-pyridinyl)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]oxy]-N-(5-cyano-2-pyridinyl)-3-ethoxypropanamide
CID 67184601
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-[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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(5-cyano-2-pyridinyl)-3-(2-hydroxyethoxy)-2-[1-(5-isocyano-2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypropanamide?
The IUPAC name of (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) is (2S)-N-(5-cyano-2-pyridinyl)-3-(2-hydroxyethoxy)-2-[1-(5-isocyano-2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypropanamide.
What is the SMILES notation for (2S)-N-(5-cyano-2-pyridinyl)-3-(2-hydroxyethoxy)-2-[1-(5-isocyano-2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypropanamide?
The canonical SMILES for (2S)-N-(5-cyano-2-pyridinyl)-3-(2-hydroxyethoxy)-2-[1-(5-isocyano-2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypropanamide is [C-]#[N+]c1ccc(C)c(-n2ncc3c(O[C@@H](COCCO)C(=O)Nc4ccc(C#N)cn4)ncnc32)c1.
What is the InChIKey of (2S)-N-(5-cyano-2-pyridinyl)-3-(2-hydroxyethoxy)-2-[1-(5-isocyano-2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypropanamide?
The InChIKey is DFKFEVNWPFIAJH-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H20N8O4/c1-15-3-5-17(26-2)9-19(15)32-22-18(12-30-32)24(29-14-28-22)36-20(13-35-8-7-33)23(34)31-21-6-4-16(10-25)11-27-21/h3-6,9,11-12,14,20,33H,7-8,13H2,1H3,(H,27,31,34)/t20-/m0/s1.
What are the key properties of (2S)-N-(5-cyano-2-pyridinyl)-3-(2-hydroxyethoxy)-2-[1-(5-isocyano-2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypropanamide?
(2S)-N-(5-cyano-2-pyridinyl)-3-(2-hydroxyethoxy)-2-[1-(5-isocyano-2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypropanamide has a molecular weight of 484.48 g/mol, XLogP of 2.34, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(5-cyano-2-pyridinyl)-3-(2-hydroxyethoxy)-2-[1-(5-isocyano-2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypropanamide is sourced from PubChem (CID 59279470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).