(E)-2-[1-(2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-N-(5-methyl-2-pyridinyl)-3-propan-2-yloxyprop-2-enamide

C24H24N6O3 — CID 163802576

IUPAC(E)-2-[1-(2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-N-(5-methyl-2-pyridinyl)-3-propan-2-yloxyprop-2-enamide
SMILESCc1ccc(NC(=O)/C(=C\OC(C)C)Oc2ncnc3c2cnn3-c2ccccc2C)nc1
InChIInChI=1S/C24H24N6O3/c1-15(2)32-13-20(23(31)29-21-10-9-16(3)11-25-21)33-24-18-12-28-30(22(18)26-14-27-24)19-8-6-5-7-17(19)4/h5-15H,1-4H3,(H,25,29,31)/b20-13+
InChIKeyNGGRJURKMHZJHQ-DEDYPNTBSA-N
MW444.50 g/mol
LogP4.11
Rot. Bonds7

About (E)-2-[1-(2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-N-(5-methyl-2-pyridinyl)-3-propan-2-yloxyprop-2-enamide

(E)-2-[1-(2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-N-(5-methyl-2-pyridinyl)-3-propan-2-yloxyprop-2-enamide (PubChem CID 163802576) has the molecular formula C24H24N6O3 and a molecular weight of 444.50 g/mol. Its IUPAC name is (E)-2-[1-(2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-N-(5-methyl-2-pyridinyl)-3-propan-2-yloxyprop-2-enamide.

Molecular Properties

Compound Name(E)-2-[1-(2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-N-(5-methyl-2-pyridinyl)-3-propan-2-yloxyprop-2-enamide
PubChem CID163802576
Molecular FormulaC24H24N6O3
Molecular Weight444.50 g/mol
Exact Mass444.19
IUPAC Name(E)-2-[1-(2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-N-(5-methyl-2-pyridinyl)-3-propan-2-yloxyprop-2-enamide
SMILESCc1ccc(NC(=O)/C(=C\OC(C)C)Oc2ncnc3c2cnn3-c2ccccc2C)nc1
InChIInChI=1S/C24H24N6O3/c1-15(2)32-13-20(23(31)29-21-10-9-16(3)11-25-21)33-24-18-12-28-30(22(18)26-14-27-24)19-8-6-5-7-17(19)4/h5-15H,1-4H3,(H,25,29,31)/b20-13+
InChIKeyNGGRJURKMHZJHQ-DEDYPNTBSA-N
XLogP4.11
TPSA104.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.50
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-N-(5-methyl-2-pyridinyl)acetamide
CID 143937639
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
3-methoxy-2-(1-methoxypyrazolo[5,4-d]pyrimidin-4-yl)oxy-N-(5-methyl-2-pyridinyl)propanamide
CID 142707665
N'-(2-methylphenyl)-N-(5-methyl-2-pyridinyl)oxamide
CID 44997230
N-(2-methoxyethyl)-1-(2-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 39864101
4-chloro-1-(2-methylphenyl)pyrazolo[5,4-d]pyrimidine
CID 42281587
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
(2R)-2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-N-(5-fluoro-2-pyridinyl)-3-(2-hydroxyethoxy)propanamide
CID 57438605
1-(2-methylphenyl)-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidine
CID 17017469
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
(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

Frequently Asked Questions

What is the IUPAC name of (E)-2-[1-(2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-N-(5-methyl-2-pyridinyl)-3-propan-2-yloxyprop-2-enamide?
The IUPAC name of (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) is (E)-2-[1-(2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-N-(5-methyl-2-pyridinyl)-3-propan-2-yloxyprop-2-enamide.
What is the SMILES notation for (E)-2-[1-(2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-N-(5-methyl-2-pyridinyl)-3-propan-2-yloxyprop-2-enamide?
The canonical SMILES for (E)-2-[1-(2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-N-(5-methyl-2-pyridinyl)-3-propan-2-yloxyprop-2-enamide is Cc1ccc(NC(=O)/C(=C\OC(C)C)Oc2ncnc3c2cnn3-c2ccccc2C)nc1.
What is the InChIKey of (E)-2-[1-(2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-N-(5-methyl-2-pyridinyl)-3-propan-2-yloxyprop-2-enamide?
The InChIKey is NGGRJURKMHZJHQ-DEDYPNTBSA-N. The full InChI is InChI=1S/C24H24N6O3/c1-15(2)32-13-20(23(31)29-21-10-9-16(3)11-25-21)33-24-18-12-28-30(22(18)26-14-27-24)19-8-6-5-7-17(19)4/h5-15H,1-4H3,(H,25,29,31)/b20-13+.
What are the key properties of (E)-2-[1-(2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-N-(5-methyl-2-pyridinyl)-3-propan-2-yloxyprop-2-enamide?
(E)-2-[1-(2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-N-(5-methyl-2-pyridinyl)-3-propan-2-yloxyprop-2-enamide has a molecular weight of 444.50 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[1-(2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-N-(5-methyl-2-pyridinyl)-3-propan-2-yloxyprop-2-enamide is sourced from PubChem (CID 163802576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).