N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-[(Z)-3-(methylideneamino)oxyprop-2-enyl]pyrazol-3-yl]pyrimidin-5-yl]-1,3-oxazole-5-carboxamide

C22H19FN8O3 — CID 129169768

IUPACN-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-[(Z)-3-(methylideneamino)oxyprop-2-enyl]pyrazol-3-yl]pyrimidin-5-yl]-1,3-oxazole-5-carboxamide
SMILESC=NO/C=C\Cc1cc(-c2ncc(NC(=O)c3cnco3)c(N)n2)nn1Cc1ccccc1F
InChIInChI=1S/C22H19FN8O3/c1-25-34-8-4-6-15-9-17(30-31(15)12-14-5-2-3-7-16(14)23)21-27-10-18(20(24)29-21)28-22(32)19-11-26-13-33-19/h2-5,7-11,13H,1,6,12H2,(H,28,32)(H2,24,27,29)/b8-4-
InChIKeyZPJQVKWXHRDUQM-YWEYNIOJSA-N
MW462.45 g/mol
LogP3.04
Rot. Bonds9

About N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-[(Z)-3-(methylideneamino)oxyprop-2-enyl]pyrazol-3-yl]pyrimidin-5-yl]-1,3-oxazole-5-carboxamide

N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-[(Z)-3-(methylideneamino)oxyprop-2-enyl]pyrazol-3-yl]pyrimidin-5-yl]-1,3-oxazole-5-carboxamide (PubChem CID 129169768) has the molecular formula C22H19FN8O3 and a molecular weight of 462.45 g/mol. Its IUPAC name is N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-[(Z)-3-(methylideneamino)oxyprop-2-enyl]pyrazol-3-yl]pyrimidin-5-yl]-1,3-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-[(Z)-3-(methylideneamino)oxyprop-2-enyl]pyrazol-3-yl]pyrimidin-5-yl]-1,3-oxazole-5-carboxamide
PubChem CID129169768
Molecular FormulaC22H19FN8O3
Molecular Weight462.45 g/mol
Exact Mass462.16
IUPAC NameN-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-[(Z)-3-(methylideneamino)oxyprop-2-enyl]pyrazol-3-yl]pyrimidin-5-yl]-1,3-oxazole-5-carboxamide
SMILESC=NO/C=C\Cc1cc(-c2ncc(NC(=O)c3cnco3)c(N)n2)nn1Cc1ccccc1F
InChIInChI=1S/C22H19FN8O3/c1-25-34-8-4-6-15-9-17(30-31(15)12-14-5-2-3-7-16(14)23)21-27-10-18(20(24)29-21)28-22(32)19-11-26-13-33-19/h2-5,7-11,13H,1,6,12H2,(H,28,32)(H2,24,27,29)/b8-4-
InChIKeyZPJQVKWXHRDUQM-YWEYNIOJSA-N
XLogP3.04
TPSA146.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.45
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-[(Z)-3-(methylideneamino)oxyprop-2-enyl]pyrazol-3-yl]pyrimidin-5-yl]-1,3-oxazole-5-carboxamide?
The IUPAC name of N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-[(Z)-3-(methylideneamino)oxyprop-2-enyl]pyrazol-3-yl]pyrimidin-5-yl]-1,3-oxazole-5-carboxamide (CID 129169768) is N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-[(Z)-3-(methylideneamino)oxyprop-2-enyl]pyrazol-3-yl]pyrimidin-5-yl]-1,3-oxazole-5-carboxamide.
What is the SMILES notation for N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-[(Z)-3-(methylideneamino)oxyprop-2-enyl]pyrazol-3-yl]pyrimidin-5-yl]-1,3-oxazole-5-carboxamide?
The canonical SMILES for N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-[(Z)-3-(methylideneamino)oxyprop-2-enyl]pyrazol-3-yl]pyrimidin-5-yl]-1,3-oxazole-5-carboxamide is C=NO/C=C\Cc1cc(-c2ncc(NC(=O)c3cnco3)c(N)n2)nn1Cc1ccccc1F.
What is the InChIKey of N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-[(Z)-3-(methylideneamino)oxyprop-2-enyl]pyrazol-3-yl]pyrimidin-5-yl]-1,3-oxazole-5-carboxamide?
The InChIKey is ZPJQVKWXHRDUQM-YWEYNIOJSA-N. The full InChI is InChI=1S/C22H19FN8O3/c1-25-34-8-4-6-15-9-17(30-31(15)12-14-5-2-3-7-16(14)23)21-27-10-18(20(24)29-21)28-22(32)19-11-26-13-33-19/h2-5,7-11,13H,1,6,12H2,(H,28,32)(H2,24,27,29)/b8-4-.
What are the key properties of N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-[(Z)-3-(methylideneamino)oxyprop-2-enyl]pyrazol-3-yl]pyrimidin-5-yl]-1,3-oxazole-5-carboxamide?
N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-[(Z)-3-(methylideneamino)oxyprop-2-enyl]pyrazol-3-yl]pyrimidin-5-yl]-1,3-oxazole-5-carboxamide has a molecular weight of 462.45 g/mol, XLogP of 3.04, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-[(Z)-3-(methylideneamino)oxyprop-2-enyl]pyrazol-3-yl]pyrimidin-5-yl]-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 129169768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).